3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C18H14N2OS — CID 5079538

IUPAC3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(C)c2)sc2ccccc21
InChIInChI=1S/C18H14N2OS/c1-3-11-20-15-9-4-5-10-16(15)22-18(20)19-17(21)14-8-6-7-13(2)12-14/h1,4-10,12H,11H2,2H3/b19-18-
InChIKeyWYSYKUFLNLIQBK-HNENSFHCSA-N
MW306.39 g/mol
LogP3.39
Rot. Bonds2

About 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5079538) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID5079538
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(C)c2)sc2ccccc21
InChIInChI=1S/C18H14N2OS/c1-3-11-20-15-9-4-5-10-16(15)22-18(20)19-17(21)14-8-6-7-13(2)12-14/h1,4-10,12H,11H2,2H3/b19-18-
InChIKeyWYSYKUFLNLIQBK-HNENSFHCSA-N
XLogP3.39
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
3-propan-2-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40700103
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4107585
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 16880087
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980052
3-methoxy-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151285
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40951945
4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 5079538) is 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(C)c2)sc2ccccc21.
What is the InChIKey of 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is WYSYKUFLNLIQBK-HNENSFHCSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-3-11-20-15-9-4-5-10-16(15)22-18(20)19-17(21)14-8-6-7-13(2)12-14/h1,4-10,12H,11H2,2H3/b19-18-.
What are the key properties of 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 306.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5079538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).