4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

C25H22N2O3S2 — CID 30680492

IUPAC4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOc1ccc2s/c(=N\C(=O)c3ccc(C(=O)c4ccccc4)cc3)n(CCSC)c2c1
InChIInChI=1S/C25H22N2O3S2/c1-30-20-12-13-22-21(16-20)27(14-15-31-2)25(32-22)26-24(29)19-10-8-18(9-11-19)23(28)17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3/b26-25-
InChIKeyWTAIQOLSLKKYQB-QPLCGJKRSA-N
MW462.60 g/mol
LogP5.05
Rot. Bonds7

About 4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 30680492) has the molecular formula C25H22N2O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID30680492
Molecular FormulaC25H22N2O3S2
Molecular Weight462.60 g/mol
Exact Mass462.11
IUPAC Name4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOc1ccc2s/c(=N\C(=O)c3ccc(C(=O)c4ccccc4)cc3)n(CCSC)c2c1
InChIInChI=1S/C25H22N2O3S2/c1-30-20-12-13-22-21(16-20)27(14-15-31-2)25(32-22)26-24(29)19-10-8-18(9-11-19)23(28)17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3/b26-25-
InChIKeyWTAIQOLSLKKYQB-QPLCGJKRSA-N
XLogP5.05
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 30680494
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
CID 41148452
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]furan-2-carboxamide
CID 41125623
4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680244
4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364421
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
CID 41124938
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40699905
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 30680492) is 4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is COc1ccc2s/c(=N\C(=O)c3ccc(C(=O)c4ccccc4)cc3)n(CCSC)c2c1.
What is the InChIKey of 4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is WTAIQOLSLKKYQB-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H22N2O3S2/c1-30-20-12-13-22-21(16-20)27(14-15-31-2)25(32-22)26-24(29)19-10-8-18(9-11-19)23(28)17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3/b26-25-.
What are the key properties of 4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 462.60 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 30680492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).