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

C19H15BrN2OS — CID 40885763

IUPAC4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(C)cc(C)c21
InChIInChI=1S/C19H15BrN2OS/c1-4-9-22-17-13(3)10-12(2)11-16(17)24-19(22)21-18(23)14-5-7-15(20)8-6-14/h1,5-8,10-11H,9H2,2-3H3/b21-19-
InChIKeyJQFKYPFIXDTKCH-VZCXRCSSSA-N
MW399.31 g/mol
LogP4.46
Rot. Bonds2

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

4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40885763) has the molecular formula C19H15BrN2OS and a molecular weight of 399.31 g/mol. Its IUPAC name is 4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40885763
Molecular FormulaC19H15BrN2OS
Molecular Weight399.31 g/mol
Exact Mass398.01
IUPAC Name4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(C)cc(C)c21
InChIInChI=1S/C19H15BrN2OS/c1-4-9-22-17-13(3)10-12(2)11-16(17)24-19(22)21-18(23)14-5-7-15(20)8-6-14/h1,5-8,10-11H,9H2,2-3H3/b21-19-
InChIKeyJQFKYPFIXDTKCH-VZCXRCSSSA-N
XLogP4.46
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7152831
2,5-dichloro-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946181
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946157
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885698
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-chlorobenzamide
CID 4195054
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 4099448
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 43946166
4-acetyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40697736
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946382

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40885763) is 4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(C)cc(C)c21.
What is the InChIKey of 4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is JQFKYPFIXDTKCH-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H15BrN2OS/c1-4-9-22-17-13(3)10-12(2)11-16(17)24-19(22)21-18(23)14-5-7-15(20)8-6-14/h1,5-8,10-11H,9H2,2-3H3/b21-19-.
What are the key properties of 4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 399.31 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40885763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).