1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C27H21ClN2O4S — CID 144533464

About 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 144533464) has the molecular formula C27H21ClN2O4S and a molecular weight of 505.00 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 144533464
• Molecular Formula: C27H21ClN2O4S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.09
• IUPAC Name: 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1c(Cl)nsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCc1ccccc1
• InChI: InChI=1S/C27H21ClN2O4S/c28-24-22(29-26(33)34-16-17-4-2-1-3-5-17)23(35-30-24)20-8-6-18(7-9-20)19-10-12-21(13-11-19)27(14-15-27)25(31)32/h1-13H,14-16H2,(H,29,33)(H,31,32)
• InChIKey: DTWLRJXKBQCEDU-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 144533464) is 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(Nc1c(Cl)nsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCc1ccccc1.

What is the InChIKey of 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is DTWLRJXKBQCEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4S/c28-24-22(29-26(33)34-16-17-4-2-1-3-5-17)23(35-30-24)20-8-6-18(7-9-20)19-10-12-21(13-11-19)27(14-15-27)25(31)32/h1-13H,14-16H2,(H,29,33)(H,31,32).

What are the key properties of 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 505.00 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144533464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).