ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate

C17H18BrN3O5S2 — CID 55333395

IUPACethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)n1
InChIInChI=1S/C17H18BrN3O5S2/c1-2-26-16(23)14-10-27-17(19-14)20-15(22)12-9-11(5-6-13(12)18)28(24,25)21-7-3-4-8-21/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20,22)
InChIKeyCHTANRBBIFJEFO-UHFFFAOYSA-N
MW488.39 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate

ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 55333395) has the molecular formula C17H18BrN3O5S2 and a molecular weight of 488.39 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID55333395
Molecular FormulaC17H18BrN3O5S2
Molecular Weight488.39 g/mol
Exact Mass486.99
IUPAC Nameethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)n1
InChIInChI=1S/C17H18BrN3O5S2/c1-2-26-16(23)14-10-27-17(19-14)20-15(22)12-9-11(5-6-13(12)18)28(24,25)21-7-3-4-8-21/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20,22)
InChIKeyCHTANRBBIFJEFO-UHFFFAOYSA-N
XLogP3.12
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26362599
ethyl 2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333562
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
CID 5190047
ethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51146296
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333508
ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 55333774
ethyl 2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266863
ethyl 2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 55333561
ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343975
ethyl 4-[(2-bromo-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 26253160
2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24575395
2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide
CID 42904727

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate (CID 55333395) is ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)n1.
What is the InChIKey of ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is CHTANRBBIFJEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O5S2/c1-2-26-16(23)14-10-27-17(19-14)20-15(22)12-9-11(5-6-13(12)18)28(24,25)21-7-3-4-8-21/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20,22).
What are the key properties of ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 488.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55333395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).