2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one

C20H15ClN4O4S — CID 3854508

IUPAC2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=C1S/C(=N/c2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C20H15ClN4O4S/c1-10-8-13(25(28)29)9-14-15(18(26)23(2)16(10)14)17-19(27)24(3)20(30-17)22-12-6-4-11(21)5-7-12/h4-9H,1-3H3/b17-15?,22-20+
InChIKeyUQZSSVAUMPUFDB-YVEIWAIBSA-N
MW442.88 g/mol
LogP4.14
Rot. Bonds2

About 2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one

2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one (PubChem CID 3854508) has the molecular formula C20H15ClN4O4S and a molecular weight of 442.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one
PubChem CID3854508
Molecular FormulaC20H15ClN4O4S
Molecular Weight442.88 g/mol
Exact Mass442.05
IUPAC Name2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=C1S/C(=N/c2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C20H15ClN4O4S/c1-10-8-13(25(28)29)9-14-15(18(26)23(2)16(10)14)17-19(27)24(3)20(30-17)22-12-6-4-11(21)5-7-12/h4-9H,1-3H3/b17-15?,22-20+
InChIKeyUQZSSVAUMPUFDB-YVEIWAIBSA-N
XLogP4.14
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3755174
(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934505
5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 3744972
(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 3113508
5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 3257233
(5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one
CID 56687697
2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
CID 3703049
(5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 46495454
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
(5Z)-2-(4-chlorophenyl)imino-5-(1,5-dimethyl-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one
CID 135475206
methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 126176859
(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 6521605

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one (CID 3854508) is 2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one is Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=C1S/C(=N/c2ccc(Cl)cc2)N(C)C1=O.
What is the InChIKey of 2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is UQZSSVAUMPUFDB-YVEIWAIBSA-N. The full InChI is InChI=1S/C20H15ClN4O4S/c1-10-8-13(25(28)29)9-14-15(18(26)23(2)16(10)14)17-19(27)24(3)20(30-17)22-12-6-4-11(21)5-7-12/h4-9H,1-3H3/b17-15?,22-20+.
What are the key properties of 2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one?
2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 442.88 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3854508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).