benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate

C38H29Br2ClN6O8S4 — CID 157499892

IUPACbenzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C19H14BrN3O4S2.C13H10BrN3O2S.C6H5ClO2S/c1-2-27-19(24)18-22-16(11-28-18)15-10-23(17-14(15)8-12(20)9-21-17)29(25,26)13-6-4-3-5-7-13;1-2-19-13(18)12-17-10(6-20-12)9-5-16-11-8(9)3-7(14)4-15-11;7-10(8,9)6-4-2-1-3-5-6/h3-11H,2H2,1H3;3-6H,2H2,1H3,(H,15,16);1-5H
InChIKeyBYGYGUAESPWRLZ-UHFFFAOYSA-N
MW1021.21 g/mol
LogP9.58
Rot. Bonds9

About benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate

benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate (PubChem CID 157499892) has the molecular formula C38H29Br2ClN6O8S4 and a molecular weight of 1021.21 g/mol. Its IUPAC name is benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namebenzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate
PubChem CID157499892
Molecular FormulaC38H29Br2ClN6O8S4
Molecular Weight1021.21 g/mol
Exact Mass1017.90
IUPAC Namebenzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C19H14BrN3O4S2.C13H10BrN3O2S.C6H5ClO2S/c1-2-27-19(24)18-22-16(11-28-18)15-10-23(17-14(15)8-12(20)9-21-17)29(25,26)13-6-4-3-5-7-13;1-2-19-13(18)12-17-10(6-20-12)9-5-16-11-8(9)3-7(14)4-15-11;7-10(8,9)6-4-2-1-3-5-6/h3-11H,2H2,1H3;3-6H,2H2,1H3,(H,15,16);1-5H
InChIKeyBYGYGUAESPWRLZ-UHFFFAOYSA-N
XLogP9.58
TPSA193.16 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.21
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate with MolForge

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Related Compounds

1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carbothioamide;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;3-bromo-1,1,1-trifluoropropan-2-one;methane
CID 157790750
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 158661001
N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 57633053
2-Thiazolecarboxylic acid, 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-, ethyl ester
CID 59128659
4-[1-Benzenesulfonyl-5-(2-methyl-propenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-thiazole-2-carboxylic acid ethyl ester
CID 59128697
2-Thiazolecarboxylic acid, 4-[5-bromo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-, ethyl ester
CID 59128708
Methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
CID 59239731
Ethyl 4-[1-(benzenesulfonyl)-5-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
CID 59239733
Ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
CID 59239744
Ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
CID 59239761
Ethyl 4-[1-(benzenesulfonyl)-5-phenylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
CID 67164776
Ethyl 4-[1-(benzenesulfonyl)-4-(cyclopenten-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
CID 67164991

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
The IUPAC name of benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate (CID 157499892) is benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.O=S(=O)(Cl)c1ccccc1.
What is the InChIKey of benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
The InChIKey is BYGYGUAESPWRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O4S2.C13H10BrN3O2S.C6H5ClO2S/c1-2-27-19(24)18-22-16(11-28-18)15-10-23(17-14(15)8-12(20)9-21-17)29(25,26)13-6-4-3-5-7-13;1-2-19-13(18)12-17-10(6-20-12)9-5-16-11-8(9)3-7(14)4-15-11;7-10(8,9)6-4-2-1-3-5-6/h3-11H,2H2,1H3;3-6H,2H2,1H3,(H,15,16);1-5H.
What are the key properties of benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate has a molecular weight of 1021.21 g/mol, XLogP of 9.58, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 157499892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).