(5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid

C18H16FN3O2S — CID 118559902

IUPAC(5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid
SMILESCc1c(F)cccc1[C@]1(C(=O)O)Cc2nc(-c3ccnn3C)sc2C1
InChIInChI=1S/C18H16FN3O2S/c1-10-11(4-3-5-12(10)19)18(17(23)24)8-13-15(9-18)25-16(21-13)14-6-7-20-22(14)2/h3-7H,8-9H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyDDTMXJINBNQAIQ-SFHVURJKSA-N
MW357.41 g/mol
LogP3.11
Rot. Bonds3

About (5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid

(5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid (PubChem CID 118559902) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is (5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid
PubChem CID118559902
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name(5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid
SMILESCc1c(F)cccc1[C@]1(C(=O)O)Cc2nc(-c3ccnn3C)sc2C1
InChIInChI=1S/C18H16FN3O2S/c1-10-11(4-3-5-12(10)19)18(17(23)24)8-13-15(9-18)25-16(21-13)14-6-7-20-22(14)2/h3-7H,8-9H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyDDTMXJINBNQAIQ-SFHVURJKSA-N
XLogP3.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid?
The IUPAC name of (5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid (CID 118559902) is (5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for (5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for (5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid is Cc1c(F)cccc1[C@]1(C(=O)O)Cc2nc(-c3ccnn3C)sc2C1.
What is the InChIKey of (5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid?
The InChIKey is DDTMXJINBNQAIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-10-11(4-3-5-12(10)19)18(17(23)24)8-13-15(9-18)25-16(21-13)14-6-7-20-22(14)2/h3-7H,8-9H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid?
(5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-fluoro-2-methylphenyl)-2-(2-methylpyrazol-3-yl)-4,6-dihydrocyclopenta[d][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 118559902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).