methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C29H25ClN2O4S — CID 71265789

About methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71265789) has the molecular formula C29H25ClN2O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 71265789
• Molecular Formula: C29H25ClN2O4S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.12
• IUPAC Name: methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)OCc4cccc(Cl)c4)cc3)cc2)CC1
• InChI: InChI=1S/C29H25ClN2O4S/c1-18-25(31-28(34)36-17-19-4-3-5-24(30)16-19)26(37-32-18)22-8-6-20(7-9-22)21-10-12-23(13-11-21)29(14-15-29)27(33)35-2/h3-13,16H,14-15,17H2,1-2H3,(H,31,34)
• InChIKey: PPMXIVGGOXBYOM-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 71265789) is methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)OCc4cccc(Cl)c4)cc3)cc2)CC1.

What is the InChIKey of methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is PPMXIVGGOXBYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c1-18-25(31-28(34)36-17-19-4-3-5-24(30)16-19)26(37-32-18)22-8-6-20(7-9-22)21-10-12-23(13-11-21)29(14-15-29)27(33)35-2/h3-13,16H,14-15,17H2,1-2H3,(H,31,34).

What are the key properties of methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 533.05 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71265789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).