4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one

C18H12ClNO3S — CID 52888099

IUPAC4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3nc4cc(Cl)ccc4o3)cc(=O)oc2c1
InChIInChI=1S/C18H12ClNO3S/c1-10-2-4-13-11(7-17(21)22-16(13)6-10)9-24-18-20-14-8-12(19)3-5-15(14)23-18/h2-8H,9H2,1H3
InChIKeyVSCLGKQGLWWZNZ-UHFFFAOYSA-N
MW357.82 g/mol
LogP5.19
Rot. Bonds3

About 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one

4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 52888099) has the molecular formula C18H12ClNO3S and a molecular weight of 357.82 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
PubChem CID52888099
Molecular FormulaC18H12ClNO3S
Molecular Weight357.82 g/mol
Exact Mass357.02
IUPAC Name4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3nc4cc(Cl)ccc4o3)cc(=O)oc2c1
InChIInChI=1S/C18H12ClNO3S/c1-10-2-4-13-11(7-17(21)22-16(13)6-10)9-24-18-20-14-8-12(19)3-5-15(14)23-18/h2-8H,9H2,1H3
InChIKeyVSCLGKQGLWWZNZ-UHFFFAOYSA-N
XLogP5.19
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.82
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 55318235
4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one
CID 164620201
1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 164614722
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one
CID 7210001
7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 2107287
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
CID 2591592
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2628634
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole
CID 2493472
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 51174039

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one (CID 52888099) is 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one is Cc1ccc2c(CSc3nc4cc(Cl)ccc4o3)cc(=O)oc2c1.
What is the InChIKey of 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is VSCLGKQGLWWZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3S/c1-10-2-4-13-11(7-17(21)22-16(13)6-10)9-24-18-20-14-8-12(19)3-5-15(14)23-18/h2-8H,9H2,1H3.
What are the key properties of 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one?
4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 357.82 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 52888099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).