N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide

C24H22N2OS2 — CID 30680337

IUPACN-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(C)ccc21
InChIInChI=1S/C24H22N2OS2/c1-17-8-13-21-22(16-17)29-24(26(21)14-15-28-2)25-23(27)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3/b25-24-
InChIKeyLQJBCFKGKGTOTN-IZHYLOQSSA-N
MW418.59 g/mol
LogP5.78
Rot. Bonds5

About N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide

N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide (PubChem CID 30680337) has the molecular formula C24H22N2OS2 and a molecular weight of 418.59 g/mol. Its IUPAC name is N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
PubChem CID30680337
Molecular FormulaC24H22N2OS2
Molecular Weight418.59 g/mol
Exact Mass418.12
IUPAC NameN-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(C)ccc21
InChIInChI=1S/C24H22N2OS2/c1-17-8-13-21-22(16-17)29-24(26(21)14-15-28-2)25-23(27)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3/b25-24-
InChIKeyLQJBCFKGKGTOTN-IZHYLOQSSA-N
XLogP5.78
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 3623281
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-phenylbenzamide
CID 4984113
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125397
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide
CID 30680592
4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680244
2-methoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 40699936
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylacetamide
CID 41124834
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485
4-benzyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125540

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?
The IUPAC name of N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide (CID 30680337) is N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide.
What is the SMILES notation for N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?
The canonical SMILES for N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide is CSCCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(C)ccc21.
What is the InChIKey of N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?
The InChIKey is LQJBCFKGKGTOTN-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H22N2OS2/c1-17-8-13-21-22(16-17)29-24(26(21)14-15-28-2)25-23(27)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3/b25-24-.
What are the key properties of N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide has a molecular weight of 418.59 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide is sourced from PubChem (CID 30680337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).