3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde

C55H55Cl2N5O8S2 — CID 158103842

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde
SMILESCC(=O)Cc1nc2c(Cl)cccc2s1.CN(C)Cc1ccc(C=O)c(O)c1.CN(C)Cc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CN(C)Cc1cccc(O)c1.O=Cc1cccc(O)c1
InChIInChI=1S/C19H15ClN2O2S.C10H8ClNOS.C10H13NO2.C9H13NO.C7H6O2/c1-22(2)10-11-6-7-12-9-13(19(23)24-15(12)8-11)18-21-17-14(20)4-3-5-16(17)25-18;1-6(13)5-9-12-10-7(11)3-2-4-8(10)14-9;1-11(2)6-8-3-4-9(7-12)10(13)5-8;1-10(2)7-8-4-3-5-9(11)6-8;8-5-6-2-1-3-7(9)4-6/h3-9H,10H2,1-2H3;2-4H,5H2,1H3;3-5,7,13H,6H2,1-2H3;3-6,11H,7H2,1-2H3;1-5,9H
InChIKeyFPPBEBIXBATQDH-UHFFFAOYSA-N
MW1049.11 g/mol
LogP11.79
Rot. Bonds11

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde (PubChem CID 158103842) has the molecular formula C55H55Cl2N5O8S2 and a molecular weight of 1049.11 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde
PubChem CID158103842
Molecular FormulaC55H55Cl2N5O8S2
Molecular Weight1049.11 g/mol
Exact Mass1047.29
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde
SMILESCC(=O)Cc1nc2c(Cl)cccc2s1.CN(C)Cc1ccc(C=O)c(O)c1.CN(C)Cc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CN(C)Cc1cccc(O)c1.O=Cc1cccc(O)c1
InChIInChI=1S/C19H15ClN2O2S.C10H8ClNOS.C10H13NO2.C9H13NO.C7H6O2/c1-22(2)10-11-6-7-12-9-13(19(23)24-15(12)8-11)18-21-17-14(20)4-3-5-16(17)25-18;1-6(13)5-9-12-10-7(11)3-2-4-8(10)14-9;1-11(2)6-8-3-4-9(7-12)10(13)5-8;1-10(2)7-8-4-3-5-9(11)6-8;8-5-6-2-1-3-7(9)4-6/h3-9H,10H2,1-2H3;2-4H,5H2,1H3;3-5,7,13H,6H2,1-2H3;3-6,11H,7H2,1-2H3;1-5,9H
InChIKeyFPPBEBIXBATQDH-UHFFFAOYSA-N
XLogP11.79
TPSA177.61 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.11
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde with MolForge

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Related Compounds

3-(1,3-Benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid
CID 159650936
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one
CID 71622404
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one
CID 89657186
3-(1,3-Benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one
CID 118165889
tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol
CID 157182781
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;4-formyl-3-hydroxybenzoic acid;2-hydroxy-4-(4-methylpiperazine-1-carbonyl)benzaldehyde;1-methylpiperazine
CID 157505375
2-Aminobenzenethiol;2-(1,3-benzothiazol-2-yl)-6-methoxyphenol;[2-(1,3-benzothiazol-2-yl)-6-methoxyphenyl] prop-2-enoate;ethanol;2-hydroxy-3-methoxybenzaldehyde;prop-2-enoyl chloride
CID 160190305
Tert-butyl 2-(4-chloro-1,3-benzothiazol-2-yl)acetate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride
CID 160731631
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride
CID 161412240

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde (CID 158103842) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde is CC(=O)Cc1nc2c(Cl)cccc2s1.CN(C)Cc1ccc(C=O)c(O)c1.CN(C)Cc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CN(C)Cc1cccc(O)c1.O=Cc1cccc(O)c1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde?
The InChIKey is FPPBEBIXBATQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S.C10H8ClNOS.C10H13NO2.C9H13NO.C7H6O2/c1-22(2)10-11-6-7-12-9-13(19(23)24-15(12)8-11)18-21-17-14(20)4-3-5-16(17)25-18;1-6(13)5-9-12-10-7(11)3-2-4-8(10)14-9;1-11(2)6-8-3-4-9(7-12)10(13)5-8;1-10(2)7-8-4-3-5-9(11)6-8;8-5-6-2-1-3-7(9)4-6/h3-9H,10H2,1-2H3;2-4H,5H2,1H3;3-5,7,13H,6H2,1-2H3;3-6,11H,7H2,1-2H3;1-5,9H.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde has a molecular weight of 1049.11 g/mol, XLogP of 11.79, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde is sourced from PubChem (CID 158103842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).