3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one

C41H36ClF3N4O4S — CID 118165894

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one
SMILESCC(C)NCc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CN1CCN(c2ccc3cc(-c4cccc(C(F)(F)F)c4)c(=O)oc3c2)CC1
InChIInChI=1S/C21H19F3N2O2.C20H17ClN2O2S/c1-25-7-9-26(10-8-25)17-6-5-15-12-18(20(27)28-19(15)13-17)14-3-2-4-16(11-14)21(22,23)24;1-11(2)22-10-12-6-7-13-9-14(20(24)25-16(13)8-12)19-23-18-15(21)4-3-5-17(18)26-19/h2-6,11-13H,7-10H2,1H3;3-9,11,22H,10H2,1-2H3
InChIKeyGUJUCYINYVVKKH-UHFFFAOYSA-N
MW773.28 g/mol
LogP9.45
Rot. Bonds6

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 118165894) has the molecular formula C41H36ClF3N4O4S and a molecular weight of 773.28 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one
PubChem CID118165894
Molecular FormulaC41H36ClF3N4O4S
Molecular Weight773.28 g/mol
Exact Mass772.21
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one
SMILESCC(C)NCc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CN1CCN(c2ccc3cc(-c4cccc(C(F)(F)F)c4)c(=O)oc3c2)CC1
InChIInChI=1S/C21H19F3N2O2.C20H17ClN2O2S/c1-25-7-9-26(10-8-25)17-6-5-15-12-18(20(27)28-19(15)13-17)14-3-2-4-16(11-14)21(22,23)24;1-11(2)22-10-12-6-7-13-9-14(20(24)25-16(13)8-12)19-23-18-15(21)4-3-5-17(18)26-19/h2-6,11-13H,7-10H2,1H3;3-9,11,22H,10H2,1-2H3
InChIKeyGUJUCYINYVVKKH-UHFFFAOYSA-N
XLogP9.45
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.28
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one (CID 118165894) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one is CC(C)NCc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CN1CCN(c2ccc3cc(-c4cccc(C(F)(F)F)c4)c(=O)oc3c2)CC1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is GUJUCYINYVVKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2.C20H17ClN2O2S/c1-25-7-9-26(10-8-25)17-6-5-15-12-18(20(27)28-19(15)13-17)14-3-2-4-16(11-14)21(22,23)24;1-11(2)22-10-12-6-7-13-9-14(20(24)25-16(13)8-12)19-23-18-15(21)4-3-5-17(18)26-19/h2-6,11-13H,7-10H2,1H3;3-9,11,22H,10H2,1-2H3.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 773.28 g/mol, XLogP of 9.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 118165894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).