2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate

C15H12Br2N4O3S2 — CID 158501248

IUPAC2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Br)n1.O=C(Nc1ccncc1)c1csc(Br)n1
InChIInChI=1S/C9H6BrN3OS.C6H6BrNO2S/c10-9-13-7(5-15-9)8(14)12-6-1-3-11-4-2-6;1-2-10-5(9)4-3-11-6(7)8-4/h1-5H,(H,11,12,14);3H,2H2,1H3
InChIKeyHJXOVFNAVFJJES-UHFFFAOYSA-N
MW520.23 g/mol
LogP4.64
Rot. Bonds4

About 2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate

2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate (PubChem CID 158501248) has the molecular formula C15H12Br2N4O3S2 and a molecular weight of 520.23 g/mol. Its IUPAC name is 2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate
PubChem CID158501248
Molecular FormulaC15H12Br2N4O3S2
Molecular Weight520.23 g/mol
Exact Mass517.87
IUPAC Name2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Br)n1.O=C(Nc1ccncc1)c1csc(Br)n1
InChIInChI=1S/C9H6BrN3OS.C6H6BrNO2S/c10-9-13-7(5-15-9)8(14)12-6-1-3-11-4-2-6;1-2-10-5(9)4-3-11-6(7)8-4/h1-5H,(H,11,12,14);3H,2H2,1H3
InChIKeyHJXOVFNAVFJJES-UHFFFAOYSA-N
XLogP4.64
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.23
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate
CID 158338935
2-(aminomethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66378569
ethyl 4-[(3,4-dichlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697597
2-(1-aminoethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66372661
ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 59799123
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697628
ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
ethyl 4-[(3-fluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697629
2-bromo-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 141426406
ethyl 4-[(3,5-difluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697662
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate
CID 1497929

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate (CID 158501248) is 2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Br)n1.O=C(Nc1ccncc1)c1csc(Br)n1.
What is the InChIKey of 2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate?
The InChIKey is HJXOVFNAVFJJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3OS.C6H6BrNO2S/c10-9-13-7(5-15-9)8(14)12-6-1-3-11-4-2-6;1-2-10-5(9)4-3-11-6(7)8-4/h1-5H,(H,11,12,14);3H,2H2,1H3.
What are the key properties of 2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate?
2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate has a molecular weight of 520.23 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158501248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).