methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate

C30H26ClFN2O4S — CID 71265426

IUPACmethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)c(F)c3)cc2)CC1
InChIInChI=1S/C30H26ClFN2O4S/c1-17-26(33-29(36)38-18(2)22-6-4-5-7-24(22)31)27(39-34-17)23-13-10-20(16-25(23)32)19-8-11-21(12-9-19)30(14-15-30)28(35)37-3/h4-13,16,18H,14-15H2,1-3H3,(H,33,36)/t18-/m1/s1
InChIKeyKAUZBHQUPQNJAD-GOSISDBHSA-N
MW565.07 g/mol
LogP8.09
Rot. Bonds7

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

methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71265426) has the molecular formula C30H26ClFN2O4S and a molecular weight of 565.07 g/mol. Its IUPAC name is methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71265426
Molecular FormulaC30H26ClFN2O4S
Molecular Weight565.07 g/mol
Exact Mass564.13
IUPAC Namemethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)c(F)c3)cc2)CC1
InChIInChI=1S/C30H26ClFN2O4S/c1-17-26(33-29(36)38-18(2)22-6-4-5-7-24(22)31)27(39-34-17)23-13-10-20(16-25(23)32)19-8-11-21(12-9-19)30(14-15-30)28(35)37-3/h4-13,16,18H,14-15H2,1-3H3,(H,33,36)/t18-/m1/s1
InChIKeyKAUZBHQUPQNJAD-GOSISDBHSA-N
XLogP8.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of 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) is methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)c(F)c3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is KAUZBHQUPQNJAD-GOSISDBHSA-N. The full InChI is InChI=1S/C30H26ClFN2O4S/c1-17-26(33-29(36)38-18(2)22-6-4-5-7-24(22)31)27(39-34-17)23-13-10-20(16-25(23)32)19-8-11-21(12-9-19)30(14-15-30)28(35)37-3/h4-13,16,18H,14-15H2,1-3H3,(H,33,36)/t18-/m1/s1.
What are the key properties of methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 565.07 g/mol, XLogP of 8.09, 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-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-3-fluorophenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71265426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).