(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone

C15H10ClNO2S — CID 4670762

IUPAC(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2c(=S)oc3cc(Cl)ccc32)cc1
InChIInChI=1S/C15H10ClNO2S/c1-9-2-4-10(5-3-9)14(18)17-12-7-6-11(16)8-13(12)19-15(17)20/h2-8H,1H3
InChIKeyUNGHCWCDQCGLEE-UHFFFAOYSA-N
MW303.77 g/mol
LogP4.61
Rot. Bonds1

About (6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone

(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone (PubChem CID 4670762) has the molecular formula C15H10ClNO2S and a molecular weight of 303.77 g/mol. Its IUPAC name is (6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone
PubChem CID4670762
Molecular FormulaC15H10ClNO2S
Molecular Weight303.77 g/mol
Exact Mass303.01
IUPAC Name(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2c(=S)oc3cc(Cl)ccc32)cc1
InChIInChI=1S/C15H10ClNO2S/c1-9-2-4-10(5-3-9)14(18)17-12-7-6-11(16)8-13(12)19-15(17)20/h2-8H,1H3
InChIKeyUNGHCWCDQCGLEE-UHFFFAOYSA-N
XLogP4.61
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
CID 657975
3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one
CID 4541089
(4-methoxyphenyl)-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone
CID 683815
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771734
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495911
3-acetyl-6-methyl-1,3-benzoxazol-2-one
CID 59461762
(4-methylphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate
CID 90213632
(3-benzyl-2,5-dimethylindol-1-yl)-(4-chlorophenyl)methanone
CID 11211027
5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132384
(3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone
CID 161025089
3-(4-methylbenzoyl)-1,3-benzothiazol-2-one
CID 14449193

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone?
The IUPAC name of (6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone (CID 4670762) is (6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2c(=S)oc3cc(Cl)ccc32)cc1.
What is the InChIKey of (6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone?
The InChIKey is UNGHCWCDQCGLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2S/c1-9-2-4-10(5-3-9)14(18)17-12-7-6-11(16)8-13(12)19-15(17)20/h2-8H,1H3.
What are the key properties of (6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone?
(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone has a molecular weight of 303.77 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 4670762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).