5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

C15H8Br2N2OS2 — CID 4611043

IUPAC5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(Br)ccc21
InChIInChI=1S/C15H8Br2N2OS2/c1-2-7-19-10-4-3-9(16)8-12(10)22-15(19)18-14(20)11-5-6-13(17)21-11/h1,3-6,8H,7H2/b18-15-
InChIKeyCDJLFOVDAWVARK-SDXDJHTJSA-N
MW456.18 g/mol
LogP4.66
Rot. Bonds2

About 5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (PubChem CID 4611043) has the molecular formula C15H8Br2N2OS2 and a molecular weight of 456.18 g/mol. Its IUPAC name is 5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
PubChem CID4611043
Molecular FormulaC15H8Br2N2OS2
Molecular Weight456.18 g/mol
Exact Mass453.84
IUPAC Name5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(Br)ccc21
InChIInChI=1S/C15H8Br2N2OS2/c1-2-7-19-10-4-3-9(16)8-12(10)22-15(19)18-14(20)11-5-6-13(17)21-11/h1,3-6,8H,7H2/b18-15-
InChIKeyCDJLFOVDAWVARK-SDXDJHTJSA-N
XLogP4.66
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.18
LogP ≤ 54.66
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

5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4123909
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-chlorobenzamide
CID 4195054
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide
CID 4195163
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3599257
5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43946141
3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5093286
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4107928
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide
CID 41019349
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 8612685
5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 5103794

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (CID 4611043) is 5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The InChIKey is CDJLFOVDAWVARK-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H8Br2N2OS2/c1-2-7-19-10-4-3-9(16)8-12(10)22-15(19)18-14(20)11-5-6-13(17)21-11/h1,3-6,8H,7H2/b18-15-.
What are the key properties of 5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide has a molecular weight of 456.18 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is sourced from PubChem (CID 4611043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).