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

C31H28ClFN2O4S — CID 71265866

IUPACmethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluoro-2-methylphenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cc(F)c(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3C)cc2)CC1
InChIInChI=1S/C31H28ClFN2O4S/c1-17-15-24(26(33)16-23(17)20-9-11-21(12-10-20)31(13-14-31)29(36)38-4)28-27(18(2)35-40-28)34-30(37)39-19(3)22-7-5-6-8-25(22)32/h5-12,15-16,19H,13-14H2,1-4H3,(H,34,37)/t19-/m1/s1
InChIKeyDHFKQPWXYVDGTB-LJQANCHMSA-N
MW579.09 g/mol
LogP8.40
Rot. Bonds7

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

methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluoro-2-methylphenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71265866) has the molecular formula C31H28ClFN2O4S and a molecular weight of 579.09 g/mol. Its IUPAC name is methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluoro-2-methylphenyl]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]-5-fluoro-2-methylphenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71265866
Molecular FormulaC31H28ClFN2O4S
Molecular Weight579.09 g/mol
Exact Mass578.14
IUPAC Namemethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluoro-2-methylphenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cc(F)c(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3C)cc2)CC1
InChIInChI=1S/C31H28ClFN2O4S/c1-17-15-24(26(33)16-23(17)20-9-11-21(12-10-20)31(13-14-31)29(36)38-4)28-27(18(2)35-40-28)34-30(37)39-19(3)22-7-5-6-8-25(22)32/h5-12,15-16,19H,13-14H2,1-4H3,(H,34,37)/t19-/m1/s1
InChIKeyDHFKQPWXYVDGTB-LJQANCHMSA-N
XLogP8.40
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.09
LogP ≤ 58.40
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]-5-fluoro-2-methylphenyl]phenyl]cyclopropane-1-carboxylate with MolForge

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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]-5-fluoro-2-methylphenyl]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]-5-fluoro-2-methylphenyl]phenyl]cyclopropane-1-carboxylate (CID 71265866) is methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluoro-2-methylphenyl]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]-5-fluoro-2-methylphenyl]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]-5-fluoro-2-methylphenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3cc(F)c(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3C)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]-5-fluoro-2-methylphenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is DHFKQPWXYVDGTB-LJQANCHMSA-N. The full InChI is InChI=1S/C31H28ClFN2O4S/c1-17-15-24(26(33)16-23(17)20-9-11-21(12-10-20)31(13-14-31)29(36)38-4)28-27(18(2)35-40-28)34-30(37)39-19(3)22-7-5-6-8-25(22)32/h5-12,15-16,19H,13-14H2,1-4H3,(H,34,37)/t19-/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]-5-fluoro-2-methylphenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluoro-2-methylphenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 579.09 g/mol, XLogP of 8.40, 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]-5-fluoro-2-methylphenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71265866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).