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

C27H24ClF2N3O5S2 — CID 87568800

IUPACethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)c2cc(Cc3ccc(S(C)(=O)=O)cc3)cn2Cc2ccc(F)c(F)c2)sc1Cl
InChIInChI=1S/C27H24ClF2N3O5S2/c1-3-38-24(34)13-22-25(28)39-27(31-22)32-26(35)23-12-18(10-16-4-7-19(8-5-16)40(2,36)37)15-33(23)14-17-6-9-20(29)21(30)11-17/h4-9,11-12,15H,3,10,13-14H2,1-2H3,(H,31,32,35)
InChIKeyMGPYVBFMINPHIR-UHFFFAOYSA-N
MW608.09 g/mol
LogP5.28
Rot. Bonds10

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

ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 87568800) has the molecular formula C27H24ClF2N3O5S2 and a molecular weight of 608.09 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID87568800
Molecular FormulaC27H24ClF2N3O5S2
Molecular Weight608.09 g/mol
Exact Mass607.08
IUPAC Nameethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)c2cc(Cc3ccc(S(C)(=O)=O)cc3)cn2Cc2ccc(F)c(F)c2)sc1Cl
InChIInChI=1S/C27H24ClF2N3O5S2/c1-3-38-24(34)13-22-25(28)39-27(31-22)32-26(35)23-12-18(10-16-4-7-19(8-5-16)40(2,36)37)15-33(23)14-17-6-9-20(29)21(30)11-17/h4-9,11-12,15H,3,10,13-14H2,1-2H3,(H,31,32,35)
InChIKeyMGPYVBFMINPHIR-UHFFFAOYSA-N
XLogP5.28
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.09
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87418885
N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide
CID 90807780
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
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
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
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-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 87571187
[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
CID 87845143
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073
2-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736597
6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 25126536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 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) is ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1nc(NC(=O)c2cc(Cc3ccc(S(C)(=O)=O)cc3)cn2Cc2ccc(F)c(F)c2)sc1Cl.
What is the InChIKey of ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is MGPYVBFMINPHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O5S2/c1-3-38-24(34)13-22-25(28)39-27(31-22)32-26(35)23-12-18(10-16-4-7-19(8-5-16)40(2,36)37)15-33(23)14-17-6-9-20(29)21(30)11-17/h4-9,11-12,15H,3,10,13-14H2,1-2H3,(H,31,32,35).
What are the key properties of ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 608.09 g/mol, XLogP of 5.28, 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-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 87568800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).