3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol

C92H92Co2F4N10O6S3-2 — CID 162141377

IUPAC3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/c2cc(F)cc(F)c2)c(O)c1.CCN(CC)c1ccc(/C=[C-]/c2cc(F)cc(F)c2)c(O)c1.CCN(CC)c1ccc(/C=[C-]/c2nc3ccccc3s2)c(O)c1.CCN(CC)c1ccc(C=Nc2nc3ccccc3s2)c(O)c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[Co].[Co]
InChIInChI=1S/C20H18N2O2S.C19H19N2OS.C18H18F2NO.C18H19N3OS.C17H18F2N2O.2Co/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-3-21(4-2)15-11-9-14(17(22)13-15)10-12-19-20-16-7-5-6-8-18(16)23-19;1-3-21(4-2)17-8-7-14(18(22)12-17)6-5-13-9-15(19)11-16(20)10-13;1-3-21(4-2)14-10-9-13(16(22)11-14)12-19-18-20-15-7-5-6-8-17(15)23-18;1-3-21(4-2)16-6-5-12(17(22)10-16)11-20-15-8-13(18)7-14(19)9-15;;/h5-12H,3-4H2,1-2H3;5-11,13,22H,3-4H2,1-2H3;6-12,22H,3-4H2,1-2H3;5-12,22H,3-4H2,1-2H3;5-11,22H,3-4H2,1-2H3;;/q;2*-1;;;;/b;;;;20-11+;;
InChIKeyWGQITQNATOOLOV-LGEWWCFLSA-N
MW1723.87 g/mol
LogP22.87
Rot. Bonds24

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol (PubChem CID 162141377) has the molecular formula C92H92Co2F4N10O6S3-2 and a molecular weight of 1723.87 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol
PubChem CID162141377
Molecular FormulaC92H92Co2F4N10O6S3-2
Molecular Weight1723.87 g/mol
Exact Mass1722.50
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/c2cc(F)cc(F)c2)c(O)c1.CCN(CC)c1ccc(/C=[C-]/c2cc(F)cc(F)c2)c(O)c1.CCN(CC)c1ccc(/C=[C-]/c2nc3ccccc3s2)c(O)c1.CCN(CC)c1ccc(C=Nc2nc3ccccc3s2)c(O)c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[Co].[Co]
InChIInChI=1S/C20H18N2O2S.C19H19N2OS.C18H18F2NO.C18H19N3OS.C17H18F2N2O.2Co/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-3-21(4-2)15-11-9-14(17(22)13-15)10-12-19-20-16-7-5-6-8-18(16)23-19;1-3-21(4-2)17-8-7-14(18(22)12-17)6-5-13-9-15(19)11-16(20)10-13;1-3-21(4-2)14-10-9-13(16(22)11-14)12-19-18-20-15-7-5-6-8-17(15)23-18;1-3-21(4-2)16-6-5-12(17(22)10-16)11-20-15-8-13(18)7-14(19)9-15;;/h5-12H,3-4H2,1-2H3;5-11,13,22H,3-4H2,1-2H3;6-12,22H,3-4H2,1-2H3;5-12,22H,3-4H2,1-2H3;5-11,22H,3-4H2,1-2H3;;/q;2*-1;;;;/b;;;;20-11+;;
InChIKeyWGQITQNATOOLOV-LGEWWCFLSA-N
XLogP22.87
TPSA190.72 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001723.87
LogP ≤ 522.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
7-(diethylamino)-3-[(2-hydroxyphenyl)methylideneamino]chromen-2-one
CID 136745134
7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
CID 136748921
5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135928970
7-(diethylamino)-3-[(4-hydroxyphenyl)iminomethyl]chromen-2-one
CID 71551316
3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 22088884
7-(diethylamino)-3-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]chromen-2-one
CID 177401762
(10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 126565442
5-(diethylamino)-2-(phenyliminomethyl)phenol
CID 641174
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157229174

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol (CID 162141377) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol is CCN(CC)c1ccc(/C=N/c2cc(F)cc(F)c2)c(O)c1.CCN(CC)c1ccc(/C=[C-]/c2cc(F)cc(F)c2)c(O)c1.CCN(CC)c1ccc(/C=[C-]/c2nc3ccccc3s2)c(O)c1.CCN(CC)c1ccc(C=Nc2nc3ccccc3s2)c(O)c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[Co].[Co].
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol?
The InChIKey is WGQITQNATOOLOV-LGEWWCFLSA-N. The full InChI is InChI=1S/C20H18N2O2S.C19H19N2OS.C18H18F2NO.C18H19N3OS.C17H18F2N2O.2Co/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-3-21(4-2)15-11-9-14(17(22)13-15)10-12-19-20-16-7-5-6-8-18(16)23-19;1-3-21(4-2)17-8-7-14(18(22)12-17)6-5-13-9-15(19)11-16(20)10-13;1-3-21(4-2)14-10-9-13(16(22)11-14)12-19-18-20-15-7-5-6-8-17(15)23-18;1-3-21(4-2)16-6-5-12(17(22)10-16)11-20-15-8-13(18)7-14(19)9-15;;/h5-12H,3-4H2,1-2H3;5-11,13,22H,3-4H2,1-2H3;6-12,22H,3-4H2,1-2H3;5-12,22H,3-4H2,1-2H3;5-11,22H,3-4H2,1-2H3;;/q;2*-1;;;;/b;;;;20-11+;;.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol?
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol has a molecular weight of 1723.87 g/mol, XLogP of 22.87, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol is sourced from PubChem (CID 162141377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).