2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid

C27H23ClN2O4S — CID 71264582

IUPAC2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1nsc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C27H23ClN2O4S/c1-16-25(29-27(33)34-17(2)22-5-3-4-6-23(22)28)26(35-30-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,17H,15H2,1-2H3,(H,29,33)(H,31,32)/t17-/m1/s1
InChIKeyLYLQNXKKVGIUPB-QGZVFWFLSA-N
MW507.01 g/mol
LogP7.38
Rot. Bonds7

About 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid

2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 71264582) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid
PubChem CID71264582
Molecular FormulaC27H23ClN2O4S
Molecular Weight507.01 g/mol
Exact Mass506.11
IUPAC Name2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1nsc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C27H23ClN2O4S/c1-16-25(29-27(33)34-17(2)22-5-3-4-6-23(22)28)26(35-30-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,17H,15H2,1-2H3,(H,29,33)(H,31,32)/t17-/m1/s1
InChIKeyLYLQNXKKVGIUPB-QGZVFWFLSA-N
XLogP7.38
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid (CID 71264582) is 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid is Cc1nsc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.
What is the InChIKey of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid?
The InChIKey is LYLQNXKKVGIUPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c1-16-25(29-27(33)34-17(2)22-5-3-4-6-23(22)28)26(35-30-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,17H,15H2,1-2H3,(H,29,33)(H,31,32)/t17-/m1/s1.
What are the key properties of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 507.01 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 71264582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).