2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C24H19F4N5O4S2 — CID 156596400

IUPAC2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCNC(=O)c1ccc(N2C(=S)N(c3cnc(C4=NC(C(=O)O)CS4)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIInChI=1S/C24H19F4N5O4S2/c1-29-18(34)13-4-3-11(8-15(13)25)33-22(38)32(21(37)23(33)5-2-6-23)12-7-14(24(26,27)28)17(30-9-12)19-31-16(10-39-19)20(35)36/h3-4,7-9,16H,2,5-6,10H2,1H3,(H,29,34)(H,35,36)
InChIKeyJBORWYHHOOUNRM-UHFFFAOYSA-N
MW581.57 g/mol
LogP3.61
Rot. Bonds5

About 2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 156596400) has the molecular formula C24H19F4N5O4S2 and a molecular weight of 581.57 g/mol. Its IUPAC name is 2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID156596400
Molecular FormulaC24H19F4N5O4S2
Molecular Weight581.57 g/mol
Exact Mass581.08
IUPAC Name2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCNC(=O)c1ccc(N2C(=S)N(c3cnc(C4=NC(C(=O)O)CS4)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIInChI=1S/C24H19F4N5O4S2/c1-29-18(34)13-4-3-11(8-15(13)25)33-22(38)32(21(37)23(33)5-2-6-23)12-7-14(24(26,27)28)17(30-9-12)19-31-16(10-39-19)20(35)36/h3-4,7-9,16H,2,5-6,10H2,1H3,(H,29,34)(H,35,36)
InChIKeyJBORWYHHOOUNRM-UHFFFAOYSA-N
XLogP3.61
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-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 2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 156596400) is 2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CNC(=O)c1ccc(N2C(=S)N(c3cnc(C4=NC(C(=O)O)CS4)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F.
What is the InChIKey of 2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is JBORWYHHOOUNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O4S2/c1-29-18(34)13-4-3-11(8-15(13)25)33-22(38)32(21(37)23(33)5-2-6-23)12-7-14(24(26,27)28)17(30-9-12)19-31-16(10-39-19)20(35)36/h3-4,7-9,16H,2,5-6,10H2,1H3,(H,29,34)(H,35,36).
What are the key properties of 2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 581.57 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156596400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).