carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one

C14H8Cl2N2O4S2 — CID 176547275

IUPACcarbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
SMILESCCn1c(O)c(C2=c3cc(Cl)cc(Cl)c3=NC2=O)sc1=S.O=C=O
InChIInChI=1S/C13H8Cl2N2O2S2.CO2/c1-2-17-12(19)10(21-13(17)20)8-6-3-5(14)4-7(15)9(6)16-11(8)18;2-1-3/h3-4,19H,2H2,1H3;
InChIKeyLFBQMHKSKSXDJI-UHFFFAOYSA-N
MW403.27 g/mol
LogP2.09
Rot. Bonds2

About carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one

carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one (PubChem CID 176547275) has the molecular formula C14H8Cl2N2O4S2 and a molecular weight of 403.27 g/mol. Its IUPAC name is carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one.

Molecular Properties

Compound Namecarbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
PubChem CID176547275
Molecular FormulaC14H8Cl2N2O4S2
Molecular Weight403.27 g/mol
Exact Mass401.93
IUPAC Namecarbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
SMILESCCn1c(O)c(C2=c3cc(Cl)cc(Cl)c3=NC2=O)sc1=S.O=C=O
InChIInChI=1S/C13H8Cl2N2O2S2.CO2/c1-2-17-12(19)10(21-13(17)20)8-6-3-5(14)4-7(15)9(6)16-11(8)18;2-1-3/h3-4,19H,2H2,1H3;
InChIKeyLFBQMHKSKSXDJI-UHFFFAOYSA-N
XLogP2.09
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-methylindol-2-one
CID 137109015
carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one
CID 176529236
3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one
CID 1360153
3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one
CID 4695429
3-[3-(2-ethylhexyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 3817901
2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
CID 135603047
propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597786
5-fluoro-3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 1299188
3-chloro-N-[4-hydroxy-5-(7-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135597812
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
methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate
CID 135827423

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one?
The IUPAC name of carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one (CID 176547275) is carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one.
What is the SMILES notation for carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one?
The canonical SMILES for carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one is CCn1c(O)c(C2=c3cc(Cl)cc(Cl)c3=NC2=O)sc1=S.O=C=O.
What is the InChIKey of carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one?
The InChIKey is LFBQMHKSKSXDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O2S2.CO2/c1-2-17-12(19)10(21-13(17)20)8-6-3-5(14)4-7(15)9(6)16-11(8)18;2-1-3/h3-4,19H,2H2,1H3;.
What are the key properties of carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one?
carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one has a molecular weight of 403.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one is sourced from PubChem (CID 176547275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).