2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C23H21ClN2O6S2 — CID 87570412

IUPAC2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(OC(C(=O)Nc2nc(CC(=O)O)c(Cl)s2)c2ccc(S(=O)(=O)C3CC3)cc2)cc1
InChIInChI=1S/C23H21ClN2O6S2/c1-13-2-6-15(7-3-13)32-20(14-4-8-16(9-5-14)34(30,31)17-10-11-17)22(29)26-23-25-18(12-19(27)28)21(24)33-23/h2-9,17,20H,10-12H2,1H3,(H,27,28)(H,25,26,29)
InChIKeySRQTUHVVDVYBRR-UHFFFAOYSA-N
MW521.02 g/mol
LogP4.43
Rot. Bonds9

About 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87570412) has the molecular formula C23H21ClN2O6S2 and a molecular weight of 521.02 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87570412
Molecular FormulaC23H21ClN2O6S2
Molecular Weight521.02 g/mol
Exact Mass520.05
IUPAC Name2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(OC(C(=O)Nc2nc(CC(=O)O)c(Cl)s2)c2ccc(S(=O)(=O)C3CC3)cc2)cc1
InChIInChI=1S/C23H21ClN2O6S2/c1-13-2-6-15(7-3-13)32-20(14-4-8-16(9-5-14)34(30,31)17-10-11-17)22(29)26-23-25-18(12-19(27)28)21(24)33-23/h2-9,17,20H,10-12H2,1H3,(H,27,28)(H,25,26,29)
InChIKeySRQTUHVVDVYBRR-UHFFFAOYSA-N
XLogP4.43
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25261685
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25260564
2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87571510
[5-chloro-2-[[2-(4-chlorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl] acetate
CID 25261194
2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25262909
N-(5-chloro-4-propyl-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetamide
CID 143788266
[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate
CID 25261033
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075836
4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075837
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87083606
2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 53354672
2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87133956

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 87570412) is 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is Cc1ccc(OC(C(=O)Nc2nc(CC(=O)O)c(Cl)s2)c2ccc(S(=O)(=O)C3CC3)cc2)cc1.
What is the InChIKey of 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SRQTUHVVDVYBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6S2/c1-13-2-6-15(7-3-13)32-20(14-4-8-16(9-5-14)34(30,31)17-10-11-17)22(29)26-23-25-18(12-19(27)28)21(24)33-23/h2-9,17,20H,10-12H2,1H3,(H,27,28)(H,25,26,29).
What are the key properties of 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 521.02 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87570412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).