trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid

C27H23FN2O4S — CID 88913495

IUPACtrans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(O)c1ccc(-c2ccc(Nc3nc(-c4ccc(CO)cc4)cs3)c(F)c2)cc1
InChIInChI=1S/C27H23FN2O4S/c28-22-11-19(16-5-7-18(8-6-16)25(32)20-12-21(20)26(33)34)9-10-23(22)29-27-30-24(14-35-27)17-3-1-15(13-31)2-4-17/h1-11,14,20-21,25,31-32H,12-13H2,(H,29,30)(H,33,34)/t20-,21-,25?/m0/s1
InChIKeyLKJRAZGHWIMPJX-ZLTNKZLJSA-N
MW490.56 g/mol
LogP5.61
Rot. Bonds8

About trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 88913495) has the molecular formula C27H23FN2O4S and a molecular weight of 490.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid
PubChem CID88913495
Molecular FormulaC27H23FN2O4S
Molecular Weight490.56 g/mol
Exact Mass490.14
IUPAC Nametrans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(O)c1ccc(-c2ccc(Nc3nc(-c4ccc(CO)cc4)cs3)c(F)c2)cc1
InChIInChI=1S/C27H23FN2O4S/c28-22-11-19(16-5-7-18(8-6-16)25(32)20-12-21(20)26(33)34)9-10-23(22)29-27-30-24(14-35-27)17-3-1-15(13-31)2-4-17/h1-11,14,20-21,25,31-32H,12-13H2,(H,29,30)(H,33,34)/t20-,21-,25?/m0/s1
InChIKeyLKJRAZGHWIMPJX-ZLTNKZLJSA-N
XLogP5.61
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]methanol
CID 118713961
4-(4-phenylphenyl)-N-(2,3,4-trifluorophenyl)-1,3-thiazol-2-amine
CID 10177932
cis-(1R,2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 2453305
N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
CID 134241813
(3S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 40938479
cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1000957
(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996347
cis-(1S,2R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 8838993
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 134009905
N-[3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 55667223
N-[[4-[2-(3-fluoro-4-methylanilino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 24505657
N-[2-methoxy-4-[3-methoxy-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 127037256

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid (CID 88913495) is trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1C(O)c1ccc(-c2ccc(Nc3nc(-c4ccc(CO)cc4)cs3)c(F)c2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is LKJRAZGHWIMPJX-ZLTNKZLJSA-N. The full InChI is InChI=1S/C27H23FN2O4S/c28-22-11-19(16-5-7-18(8-6-16)25(32)20-12-21(20)26(33)34)9-10-23(22)29-27-30-24(14-35-27)17-3-1-15(13-31)2-4-17/h1-11,14,20-21,25,31-32H,12-13H2,(H,29,30)(H,33,34)/t20-,21-,25?/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 490.56 g/mol, XLogP of 5.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-[3-fluoro-4-[[4-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]phenyl]-hydroxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 88913495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).