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

C29H24ClFN2O4S — CID 71265794

IUPACmethyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)OCc4ccc(F)cc4Cl)cc3)cc2)CC1
InChIInChI=1S/C29H24ClFN2O4S/c1-17-25(32-28(35)37-16-21-9-12-23(31)15-24(21)30)26(38-33-17)20-5-3-18(4-6-20)19-7-10-22(11-8-19)29(13-14-29)27(34)36-2/h3-12,15H,13-14,16H2,1-2H3,(H,32,35)
InChIKeyDRFVQIABZQDWCJ-UHFFFAOYSA-N
MW551.04 g/mol
LogP7.53
Rot. Bonds7

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

methyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71265794) has the molecular formula C29H24ClFN2O4S and a molecular weight of 551.04 g/mol. Its IUPAC name is methyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71265794
Molecular FormulaC29H24ClFN2O4S
Molecular Weight551.04 g/mol
Exact Mass550.11
IUPAC Namemethyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)OCc4ccc(F)cc4Cl)cc3)cc2)CC1
InChIInChI=1S/C29H24ClFN2O4S/c1-17-25(32-28(35)37-16-21-9-12-23(31)15-24(21)30)26(38-33-17)20-5-3-18(4-6-20)19-7-10-22(11-8-19)29(13-14-29)27(34)36-2/h3-12,15H,13-14,16H2,1-2H3,(H,32,35)
InChIKeyDRFVQIABZQDWCJ-UHFFFAOYSA-N
XLogP7.53
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid
CID 71264582
1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71264631
methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264687
methyl 1-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265395
1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265407
1-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265414
methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate
CID 71265426
1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265430
methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylate
CID 71265435
1-[4-[4-[4-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265457
methyl 1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylate
CID 71265473
1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265474

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 71265794) is methyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)OCc4ccc(F)cc4Cl)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is DRFVQIABZQDWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O4S/c1-17-25(32-28(35)37-16-21-9-12-23(31)15-24(21)30)26(38-33-17)20-5-3-18(4-6-20)19-7-10-22(11-8-19)29(13-14-29)27(34)36-2/h3-12,15H,13-14,16H2,1-2H3,(H,32,35).
What are the key properties of methyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 551.04 g/mol, XLogP of 7.53, 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-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71265794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).