4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C26H20N2O2S — CID 43980052

IUPAC4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C26H20N2O2S/c1-4-14-28-22-15-17(2)18(3)16-23(22)31-26(28)27-25(30)21-12-10-20(11-13-21)24(29)19-8-6-5-7-9-19/h1,5-13,15-16H,14H2,2-3H3/b27-26-
InChIKeyKUIYTBOZWSLFEM-RQZHXJHFSA-N
MW424.53 g/mol
LogP4.92
Rot. Bonds4

About 4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43980052) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43980052
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC Name4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C26H20N2O2S/c1-4-14-28-22-15-17(2)18(3)16-23(22)31-26(28)27-25(30)21-12-10-20(11-13-21)24(29)19-8-6-5-7-9-19/h1,5-13,15-16H,14H2,2-3H3/b27-26-
InChIKeyKUIYTBOZWSLFEM-RQZHXJHFSA-N
XLogP4.92
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40697736
4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979739
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 41016338
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3633646
3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694717
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43980083
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340182
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3599257

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43980052) is 4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is KUIYTBOZWSLFEM-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-4-14-28-22-15-17(2)18(3)16-23(22)31-26(28)27-25(30)21-12-10-20(11-13-21)24(29)19-8-6-5-7-9-19/h1,5-13,15-16H,14H2,2-3H3/b27-26-.
What are the key properties of 4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 424.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43980052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).