3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C18H14BrClN2OS — CID 43943712

IUPAC3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C18H14BrClN2OS/c1-3-9-22-16-11(2)14(20)7-8-15(16)24-18(22)21-17(23)12-5-4-6-13(19)10-12/h3-8,10H,1,9H2,2H3/b21-18-
InChIKeyCCQWCDBLPMQHNF-UZYVYHOESA-N
MW421.75 g/mol
LogP5.35
Rot. Bonds3

About 3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43943712) has the molecular formula C18H14BrClN2OS and a molecular weight of 421.75 g/mol. Its IUPAC name is 3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43943712
Molecular FormulaC18H14BrClN2OS
Molecular Weight421.75 g/mol
Exact Mass419.97
IUPAC Name3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C18H14BrClN2OS/c1-3-9-22-16-11(2)14(20)7-8-15(16)24-18(22)21-17(23)12-5-4-6-13(19)10-12/h3-8,10H,1,9H2,2H3/b21-18-
InChIKeyCCQWCDBLPMQHNF-UZYVYHOESA-N
XLogP5.35
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
CID 43944491
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43944618
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43944608
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 43944046
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 41016387
N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-fluorobenzamide
CID 43943697
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide
CID 4517823
ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204046
3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043017
N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenylbenzamide
CID 43943680
ethyl 2-[2-(4-acetylbenzoyl)imino-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41203902
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 3657348

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43943712) is 3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of 3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is CCQWCDBLPMQHNF-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14BrClN2OS/c1-3-9-22-16-11(2)14(20)7-8-15(16)24-18(22)21-17(23)12-5-4-6-13(19)10-12/h3-8,10H,1,9H2,2H3/b21-18-.
What are the key properties of 3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 421.75 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43943712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).