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

C22H20ClFN2O2S — CID 144534121

IUPACmethyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCNc1c(C)nsc1-c1cc(Cl)c(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1F
InChIInChI=1S/C22H20ClFN2O2S/c1-12-19(25-2)20(29-26-12)16-10-17(23)15(11-18(16)24)13-4-6-14(7-5-13)22(8-9-22)21(27)28-3/h4-7,10-11,25H,8-9H2,1-3H3
InChIKeyXTSMOSFNIBQGIS-UHFFFAOYSA-N
MW430.93 g/mol
LogP5.82
Rot. Bonds5

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

methyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 144534121) has the molecular formula C22H20ClFN2O2S and a molecular weight of 430.93 g/mol. Its IUPAC name is methyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID144534121
Molecular FormulaC22H20ClFN2O2S
Molecular Weight430.93 g/mol
Exact Mass430.09
IUPAC Namemethyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCNc1c(C)nsc1-c1cc(Cl)c(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1F
InChIInChI=1S/C22H20ClFN2O2S/c1-12-19(25-2)20(29-26-12)16-10-17(23)15(11-18(16)24)13-4-6-14(7-5-13)22(8-9-22)21(27)28-3/h4-7,10-11,25H,8-9H2,1-3H3
InChIKeyXTSMOSFNIBQGIS-UHFFFAOYSA-N
XLogP5.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 144534121) is methyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CNc1c(C)nsc1-c1cc(Cl)c(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1F.
What is the InChIKey of methyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is XTSMOSFNIBQGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2S/c1-12-19(25-2)20(29-26-12)16-10-17(23)15(11-18(16)24)13-4-6-14(7-5-13)22(8-9-22)21(27)28-3/h4-7,10-11,25H,8-9H2,1-3H3.
What are the key properties of methyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 430.93 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[2-chloro-5-fluoro-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144534121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).