3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one

C18H10ClN3O4S2 — CID 4695429

IUPAC3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one
SMILESO=C1N=c2ccc([N+](=O)[O-])cc2=C1c1sc(=S)n(Cc2ccc(Cl)cc2)c1O
InChIInChI=1S/C18H10ClN3O4S2/c19-10-3-1-9(2-4-10)8-21-17(24)15(28-18(21)27)14-12-7-11(22(25)26)5-6-13(12)20-16(14)23/h1-7,24H,8H2
InChIKeyOBSFNKZDLAFNAL-UHFFFAOYSA-N
MW431.88 g/mol
LogP2.95
Rot. Bonds4

About 3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one

3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one (PubChem CID 4695429) has the molecular formula C18H10ClN3O4S2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one
PubChem CID4695429
Molecular FormulaC18H10ClN3O4S2
Molecular Weight431.88 g/mol
Exact Mass430.98
IUPAC Name3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one
SMILESO=C1N=c2ccc([N+](=O)[O-])cc2=C1c1sc(=S)n(Cc2ccc(Cl)cc2)c1O
InChIInChI=1S/C18H10ClN3O4S2/c19-10-3-1-9(2-4-10)8-21-17(24)15(28-18(21)27)14-12-7-11(22(25)26)5-6-13(12)20-16(14)23/h1-7,24H,8H2
InChIKeyOBSFNKZDLAFNAL-UHFFFAOYSA-N
XLogP2.95
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
CID 135597795
N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135582185
methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
CID 135597759
carbon dioxide;3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one
CID 176529236
propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597786
acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135691190
2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
CID 4515349
5-chloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-methylindol-2-one
CID 137109015
3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one
CID 3707999
N-[4-hydroxy-5-(2-oxoindol-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-nitrobenzenesulfonamide
CID 2257612
2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid
CID 12802770
methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 4142278

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one?
The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one (CID 4695429) is 3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one is O=C1N=c2ccc([N+](=O)[O-])cc2=C1c1sc(=S)n(Cc2ccc(Cl)cc2)c1O.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one?
The InChIKey is OBSFNKZDLAFNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O4S2/c19-10-3-1-9(2-4-10)8-21-17(24)15(28-18(21)27)14-12-7-11(22(25)26)5-6-13(12)20-16(14)23/h1-7,24H,8H2.
What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one?
3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one has a molecular weight of 431.88 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one is sourced from PubChem (CID 4695429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).