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

C15H11NO2S — CID 57122291

IUPAC(4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESCc1ccc(C(=O)c2ccc3[nH]c(=S)oc3c2)cc1
InChIInChI=1S/C15H11NO2S/c1-9-2-4-10(5-3-9)14(17)11-6-7-12-13(8-11)18-15(19)16-12/h2-8H,1H3,(H,16,19)
InChIKeyAHQZFIDCGQDMAX-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.03
Rot. Bonds2

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

(4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (PubChem CID 57122291) has the molecular formula C15H11NO2S and a molecular weight of 269.32 g/mol. Its IUPAC name is (4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
PubChem CID57122291
Molecular FormulaC15H11NO2S
Molecular Weight269.32 g/mol
Exact Mass269.05
IUPAC Name(4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESCc1ccc(C(=O)c2ccc3[nH]c(=S)oc3c2)cc1
InChIInChI=1S/C15H11NO2S/c1-9-2-4-10(5-3-9)14(17)11-6-7-12-13(8-11)18-15(19)16-12/h2-8H,1H3,(H,16,19)
InChIKeyAHQZFIDCGQDMAX-UHFFFAOYSA-N
XLogP4.03
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one
CID 43161901
methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99809336
6-hydroxy-3H-1,3-benzoxazole-2-thione
CID 14749846
N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99811803
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99629701
6-(4-methoxybenzoyl)-3H-1,3-benzoxazol-2-one
CID 3059536
methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate
CID 96568977
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99714193
N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96568436
N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95930498
6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one
CID 10015904
(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of (4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (CID 57122291) is (4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is Cc1ccc(C(=O)c2ccc3[nH]c(=S)oc3c2)cc1.
What is the InChIKey of (4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The InChIKey is AHQZFIDCGQDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-9-2-4-10(5-3-9)14(17)11-6-7-12-13(8-11)18-15(19)16-12/h2-8H,1H3,(H,16,19).
What are the key properties of (4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
(4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone has a molecular weight of 269.32 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 57122291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).