N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide

C12H8Br2N4OS — CID 134146043

IUPACN-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIInChI=1S/C12H8Br2N4OS/c13-6-4-8(16-10(6)14)11(19)18-12-17-7-2-1-5(15)3-9(7)20-12/h1-4,16H,15H2,(H,17,18,19)
InChIKeyANDKBRLNIKATCM-UHFFFAOYSA-N
MW416.10 g/mol
LogP3.98
Rot. Bonds2

About N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide

N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 134146043) has the molecular formula C12H8Br2N4OS and a molecular weight of 416.10 g/mol. Its IUPAC name is N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID134146043
Molecular FormulaC12H8Br2N4OS
Molecular Weight416.10 g/mol
Exact Mass413.88
IUPAC NameN-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIInChI=1S/C12H8Br2N4OS/c13-6-4-8(16-10(6)14)11(19)18-12-17-7-2-1-5(15)3-9(7)20-12/h1-4,16H,15H2,(H,17,18,19)
InChIKeyANDKBRLNIKATCM-UHFFFAOYSA-N
XLogP3.98
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.10
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-N-(6-amino-1,3-benzothiazol-2-yl)benzamide
CID 815525
N-(6-amino-1,3-benzothiazol-2-yl)-5-bromothiophene-3-carboxamide
CID 107959275
N-(6-amino-1,3-benzothiazol-2-yl)-2-bromo-6-fluorobenzamide
CID 114558355
N-(6-amino-1,3-benzothiazol-2-yl)-3,5-dichlorobenzamide
CID 29302670
N-(6-amino-1,3-benzothiazol-2-yl)-5-chlorofuran-2-carboxamide
CID 106683087
N-(6-amino-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 16781152
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
N-(6-amino-1,3-benzothiazol-2-yl)-3-methylimidazole-4-carboxamide
CID 103510257
N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 65237523
N-(6-amino-1,3-benzothiazol-2-yl)-2,5-dihydroxybenzamide
CID 107721354
N-(6-amino-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 65214484
N-(6-amino-1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxamide
CID 24692699

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 134146043) is N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide is Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1.
What is the InChIKey of N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is ANDKBRLNIKATCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N4OS/c13-6-4-8(16-10(6)14)11(19)18-12-17-7-2-1-5(15)3-9(7)20-12/h1-4,16H,15H2,(H,17,18,19).
What are the key properties of N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 416.10 g/mol, XLogP of 3.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134146043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).