2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C21H21Cl2N3O4S — CID 87418819

IUPAC2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)C(O)c1cc(C(=O)Nc2nc(CC(=O)O)c(Cl)s2)n(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H21Cl2N3O4S/c1-11(2)18(29)13-7-16(26(10-13)9-12-3-5-14(22)6-4-12)20(30)25-21-24-15(8-17(27)28)19(23)31-21/h3-7,10-11,18,29H,8-9H2,1-2H3,(H,27,28)(H,24,25,30)
InChIKeyYMPGZWJPPSABIB-UHFFFAOYSA-N
MW482.39 g/mol
LogP4.87
Rot. Bonds8

About 2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87418819) has the molecular formula C21H21Cl2N3O4S and a molecular weight of 482.39 g/mol. Its IUPAC name is 2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87418819
Molecular FormulaC21H21Cl2N3O4S
Molecular Weight482.39 g/mol
Exact Mass481.06
IUPAC Name2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)C(O)c1cc(C(=O)Nc2nc(CC(=O)O)c(Cl)s2)n(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H21Cl2N3O4S/c1-11(2)18(29)13-7-16(26(10-13)9-12-3-5-14(22)6-4-12)20(30)25-21-24-15(8-17(27)28)19(23)31-21/h3-7,10-11,18,29H,8-9H2,1-2H3,(H,27,28)(H,24,25,30)
InChIKeyYMPGZWJPPSABIB-UHFFFAOYSA-N
XLogP4.87
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87418814
N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 89103427
2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87418673
ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87418885
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-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 175263794
1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide
CID 141220824
N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide
CID 90807780
2-[5-chloro-2-[[2-(2,5-difluorophenoxy)-2-methylpropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 24957929
1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097426
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate
CID 70804804
2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25261685

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 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) is 2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is CC(C)C(O)c1cc(C(=O)Nc2nc(CC(=O)O)c(Cl)s2)n(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YMPGZWJPPSABIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4S/c1-11(2)18(29)13-7-16(26(10-13)9-12-3-5-14(22)6-4-12)20(30)25-21-24-15(8-17(27)28)19(23)31-21/h3-7,10-11,18,29H,8-9H2,1-2H3,(H,27,28)(H,24,25,30).
What are the key properties of 2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 482.39 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87418819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).