Skip to content

Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C16H17NO2S2 — CID 155059028

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtrans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1c1ncc(SCc2ccccc2)s1
InChIInChI=1S/C16H17NO2S2/c1-16(2)12(13(16)15(18)19)14-17-8-11(21-14)20-9-10-6-4-3-5-7-10/h3-8,12-13H,9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyQGKLBKYHGFFEDR-CHWSQXEVSA-N
MW319.45 g/mol
LogP4.26
Rot. Bonds5

About Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 155059028) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound NameTrans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID155059028
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Nametrans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1c1ncc(SCc2ccccc2)s1
InChIInChI=1S/C16H17NO2S2/c1-16(2)12(13(16)15(18)19)14-17-8-11(21-14)20-9-10-6-4-3-5-7-10/h3-8,12-13H,9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyQGKLBKYHGFFEDR-CHWSQXEVSA-N
XLogP4.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 155059028) is trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1c1ncc(SCc2ccccc2)s1.
What is the InChIKey of Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QGKLBKYHGFFEDR-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-16(2)12(13(16)15(18)19)14-17-8-11(21-14)20-9-10-6-4-3-5-7-10/h3-8,12-13H,9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1.
What are the key properties of Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 155059028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.