N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide

C17H10BrClN2OS — CID 4195163

IUPACN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(Br)ccc21
InChIInChI=1S/C17H10BrClN2OS/c1-2-8-21-14-7-6-12(18)10-15(14)23-17(21)20-16(22)11-4-3-5-13(19)9-11/h1,3-7,9-10H,8H2/b20-17-
InChIKeyFFTWDXCHYCGFTM-JZJYNLBNSA-N
MW405.70 g/mol
LogP4.49
Rot. Bonds2

About N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide

N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide (PubChem CID 4195163) has the molecular formula C17H10BrClN2OS and a molecular weight of 405.70 g/mol. Its IUPAC name is N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide.

Molecular Properties

Compound NameN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide
PubChem CID4195163
Molecular FormulaC17H10BrClN2OS
Molecular Weight405.70 g/mol
Exact Mass403.94
IUPAC NameN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(Br)ccc21
InChIInChI=1S/C17H10BrClN2OS/c1-2-8-21-14-7-6-12(18)10-15(14)23-17(21)20-16(22)11-4-3-5-13(19)9-11/h1,3-7,9-10H,8H2/b20-17-
InChIKeyFFTWDXCHYCGFTM-JZJYNLBNSA-N
XLogP4.49
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.70
LogP ≤ 54.49
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-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-chlorobenzamide
CID 4195054
3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5093286
3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694717
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3599257
5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4611043
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3530896
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
4-chloro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3364118

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide?
The IUPAC name of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide (CID 4195163) is N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide.
What is the SMILES notation for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide?
The canonical SMILES for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide is C#CCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide?
The InChIKey is FFTWDXCHYCGFTM-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H10BrClN2OS/c1-2-8-21-14-7-6-12(18)10-15(14)23-17(21)20-16(22)11-4-3-5-13(19)9-11/h1,3-7,9-10H,8H2/b20-17-.
What are the key properties of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide?
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide has a molecular weight of 405.70 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide is sourced from PubChem (CID 4195163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).