carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one

C14H9FN2O4S2 — CID 176529236

IUPACcarbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one
SMILESCCn1c(O)c(C2=c3cc(F)ccc3=NC2=O)sc1=S.O=C=O
InChIInChI=1S/C13H9FN2O2S2.CO2/c1-2-16-12(18)10(20-13(16)19)9-7-5-6(14)3-4-8(7)15-11(9)17;2-1-3/h3-5,18H,2H2,1H3;
InChIKeyVCAGSAPPOLNAJK-UHFFFAOYSA-N
MW352.37 g/mol
LogP0.92
Rot. Bonds2

About carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one

carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one (PubChem CID 176529236) has the molecular formula C14H9FN2O4S2 and a molecular weight of 352.37 g/mol. Its IUPAC name is carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one.

Molecular Properties

Compound Namecarbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one
PubChem CID176529236
Molecular FormulaC14H9FN2O4S2
Molecular Weight352.37 g/mol
Exact Mass352.00
IUPAC Namecarbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one
SMILESCCn1c(O)c(C2=c3cc(F)ccc3=NC2=O)sc1=S.O=C=O
InChIInChI=1S/C13H9FN2O2S2.CO2/c1-2-16-12(18)10(20-13(16)19)9-7-5-6(14)3-4-8(7)15-11(9)17;2-1-3/h3-5,18H,2H2,1H3;
InChIKeyVCAGSAPPOLNAJK-UHFFFAOYSA-N
XLogP0.92
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

5-fluoro-3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 1299188
carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 176547275
3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid
CID 135711610
2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
CID 135603047
3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one
CID 1360153
propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597786
3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one
CID 1271404
methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate
CID 135827423
3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal
CID 169445189
ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate
CID 137127644
methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597773
acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135691190

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one?
The IUPAC name of carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one (CID 176529236) is carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one.
What is the SMILES notation for carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one?
The canonical SMILES for carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one is CCn1c(O)c(C2=c3cc(F)ccc3=NC2=O)sc1=S.O=C=O.
What is the InChIKey of carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one?
The InChIKey is VCAGSAPPOLNAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2S2.CO2/c1-2-16-12(18)10(20-13(16)19)9-7-5-6(14)3-4-8(7)15-11(9)17;2-1-3/h3-5,18H,2H2,1H3;.
What are the key properties of carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one?
carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one has a molecular weight of 352.37 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one is sourced from PubChem (CID 176529236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).