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

C30H25Cl2FN2O4S — CID 71265473

IUPACmethyl 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
SMILESCOC(=O)C1(c2ccc(-c3cc(Cl)c(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3F)cc2)CC1
InChIInChI=1S/C30H25Cl2FN2O4S/c1-16-26(34-29(37)39-17(2)20-6-4-5-7-23(20)31)27(40-35-16)22-15-25(33)21(14-24(22)32)18-8-10-19(11-9-18)30(12-13-30)28(36)38-3/h4-11,14-15,17H,12-13H2,1-3H3,(H,34,37)/t17-/m1/s1
InChIKeyVUVNBEUQQZMHFB-QGZVFWFLSA-N
MW599.51 g/mol
LogP8.75
Rot. Bonds7

About 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

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 (PubChem CID 71265473) has the molecular formula C30H25Cl2FN2O4S and a molecular weight of 599.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID71265473
Molecular FormulaC30H25Cl2FN2O4S
Molecular Weight599.51 g/mol
Exact Mass598.09
IUPAC Namemethyl 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
SMILESCOC(=O)C1(c2ccc(-c3cc(Cl)c(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3F)cc2)CC1
InChIInChI=1S/C30H25Cl2FN2O4S/c1-16-26(34-29(37)39-17(2)20-6-4-5-7-23(20)31)27(40-35-16)22-15-25(33)21(14-24(22)32)18-8-10-19(11-9-18)30(12-13-30)28(36)38-3/h4-11,14-15,17H,12-13H2,1-3H3,(H,34,37)/t17-/m1/s1
InChIKeyVUVNBEUQQZMHFB-QGZVFWFLSA-N
XLogP8.75
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.51
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(c2ccc(-c3cc(Cl)c(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3F)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is VUVNBEUQQZMHFB-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H25Cl2FN2O4S/c1-16-26(34-29(37)39-17(2)20-6-4-5-7-23(20)31)27(40-35-16)22-15-25(33)21(14-24(22)32)18-8-10-19(11-9-18)30(12-13-30)28(36)38-3/h4-11,14-15,17H,12-13H2,1-3H3,(H,34,37)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 599.51 g/mol, XLogP of 8.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71265473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).