4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one

C19H15ClN2O2S — CID 4574638

IUPAC4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nc4ccc(Cl)cc4[nH]3)cc(=O)oc2c1C
InChIInChI=1S/C19H15ClN2O2S/c1-10-3-5-14-12(7-17(23)24-18(14)11(10)2)9-25-19-21-15-6-4-13(20)8-16(15)22-19/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeySYFDBXQSRLZOOZ-UHFFFAOYSA-N
MW370.86 g/mol
LogP5.23
Rot. Bonds3

About 4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 4574638) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is 4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID4574638
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Name4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nc4ccc(Cl)cc4[nH]3)cc(=O)oc2c1C
InChIInChI=1S/C19H15ClN2O2S/c1-10-3-5-14-12(7-17(23)24-18(14)11(10)2)9-25-19-21-15-6-4-13(20)8-16(15)22-19/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeySYFDBXQSRLZOOZ-UHFFFAOYSA-N
XLogP5.23
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135445843
methyl 2-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596851
4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 31635262
4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3654323
7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
CID 7152429
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7398560
4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile
CID 56569593
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 5145216
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135486528
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one
CID 34173298

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 4574638) is 4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CSc3nc4ccc(Cl)cc4[nH]3)cc(=O)oc2c1C.
What is the InChIKey of 4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is SYFDBXQSRLZOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c1-10-3-5-14-12(7-17(23)24-18(14)11(10)2)9-25-19-21-15-6-4-13(20)8-16(15)22-19/h3-8H,9H2,1-2H3,(H,21,22).
What are the key properties of 4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 370.86 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 4574638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).