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

C30H27FN2O4S — CID 71265898

IUPACmethyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H27FN2O4S/c1-18-26(32-29(35)37-19(2)20-7-5-4-6-8-20)27(38-33-18)24-14-11-22(17-25(24)31)21-9-12-23(13-10-21)30(15-16-30)28(34)36-3/h4-14,17,19H,15-16H2,1-3H3,(H,32,35)/t19-/m1/s1
InChIKeyDDMWIRRJXLSNMK-LJQANCHMSA-N
MW530.62 g/mol
LogP7.44
Rot. Bonds7

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

methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71265898) has the molecular formula C30H27FN2O4S and a molecular weight of 530.62 g/mol. Its IUPAC name is methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71265898
Molecular FormulaC30H27FN2O4S
Molecular Weight530.62 g/mol
Exact Mass530.17
IUPAC Namemethyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H27FN2O4S/c1-18-26(32-29(35)37-19(2)20-7-5-4-6-8-20)27(38-33-18)24-14-11-22(17-25(24)31)21-9-12-23(13-10-21)30(15-16-30)28(34)36-3/h4-14,17,19H,15-16H2,1-3H3,(H,32,35)/t19-/m1/s1
InChIKeyDDMWIRRJXLSNMK-LJQANCHMSA-N
XLogP7.44
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 71265898) is methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)c(F)c3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is DDMWIRRJXLSNMK-LJQANCHMSA-N. The full InChI is InChI=1S/C30H27FN2O4S/c1-18-26(32-29(35)37-19(2)20-7-5-4-6-8-20)27(38-33-18)24-14-11-22(17-25(24)31)21-9-12-23(13-10-21)30(15-16-30)28(34)36-3/h4-14,17,19H,15-16H2,1-3H3,(H,32,35)/t19-/m1/s1.
What are the key properties of methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[3-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71265898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).