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

C25H22N2O2S — CID 43979739

IUPAC4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H22N2O2S/c1-4-27-21-14-16(2)17(3)15-22(21)30-25(27)26-24(29)20-12-10-19(11-13-20)23(28)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3/b26-25-
InChIKeyJVFZFTRMWIRXCH-QPLCGJKRSA-N
MW414.53 g/mol
LogP5.31
Rot. Bonds4

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

4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43979739) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43979739
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H22N2O2S/c1-4-27-21-14-16(2)17(3)15-22(21)30-25(27)26-24(29)20-12-10-19(11-13-20)23(28)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3/b26-25-
InChIKeyJVFZFTRMWIRXCH-QPLCGJKRSA-N
XLogP5.31
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980052
3-chloro-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047892
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 7524955
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149159
4-(diethylsulfamoyl)-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047893
2-bromo-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047904
ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092091
4-benzyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 43979330
4-cyano-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41048065
4-benzyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979722
4-benzoyl-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984866
ethyl 2-[2-(4-benzoylbenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 5206400

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43979739) is 4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is JVFZFTRMWIRXCH-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-4-27-21-14-16(2)17(3)15-22(21)30-25(27)26-24(29)20-12-10-19(11-13-20)23(28)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3/b26-25-.
What are the key properties of 4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 414.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43979739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).