ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C24H28ClN3O5S2 — CID 87418885

IUPACethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)c2cc(CC(C)C)cn2Cc2ccc(S(C)(=O)=O)cc2)sc1Cl
InChIInChI=1S/C24H28ClN3O5S2/c1-5-33-21(29)12-19-22(25)34-24(26-19)27-23(30)20-11-17(10-15(2)3)14-28(20)13-16-6-8-18(9-7-16)35(4,31)32/h6-9,11,14-15H,5,10,12-13H2,1-4H3,(H,26,27,30)
InChIKeyWJXHLMJYQXCVGY-UHFFFAOYSA-N
MW538.09 g/mol
LogP4.61
Rot. Bonds10

About ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 87418885) has the molecular formula C24H28ClN3O5S2 and a molecular weight of 538.09 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID87418885
Molecular FormulaC24H28ClN3O5S2
Molecular Weight538.09 g/mol
Exact Mass537.12
IUPAC Nameethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)c2cc(CC(C)C)cn2Cc2ccc(S(C)(=O)=O)cc2)sc1Cl
InChIInChI=1S/C24H28ClN3O5S2/c1-5-33-21(29)12-19-22(25)34-24(26-19)27-23(30)20-11-17(10-15(2)3)14-28(20)13-16-6-8-18(9-7-16)35(4,31)32/h6-9,11,14-15H,5,10,12-13H2,1-4H3,(H,26,27,30)
InChIKeyWJXHLMJYQXCVGY-UHFFFAOYSA-N
XLogP4.61
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.09
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87568800
2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87418819
2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 175263794
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25260564
ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate
CID 56592785
1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
CID 67487541
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide
CID 90807780
ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 87571187
ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(2-methylpropyl)phenyl]acetate
CID 140674159
2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 53354672
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 18573740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 87418885) is ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1nc(NC(=O)c2cc(CC(C)C)cn2Cc2ccc(S(C)(=O)=O)cc2)sc1Cl.
What is the InChIKey of ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is WJXHLMJYQXCVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5S2/c1-5-33-21(29)12-19-22(25)34-24(26-19)27-23(30)20-11-17(10-15(2)3)14-28(20)13-16-6-8-18(9-7-16)35(4,31)32/h6-9,11,14-15H,5,10,12-13H2,1-4H3,(H,26,27,30).
What are the key properties of ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 538.09 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 87418885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).