5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C25H18N4O4S — CID 3755174

IUPAC5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=C1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C25H18N4O4S/c1-15-13-18(29(32)33)14-19-20(23(30)27(2)21(15)19)22-24(31)28(17-11-7-4-8-12-17)25(34-22)26-16-9-5-3-6-10-16/h3-14H,1-2H3/b22-20?,26-25-
InChIKeyDKMLNXOXLONBDE-UUNOUEGXSA-N
MW470.51 g/mol
LogP5.06
Rot. Bonds3

About 5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3755174) has the molecular formula C25H18N4O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is 5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID3755174
Molecular FormulaC25H18N4O4S
Molecular Weight470.51 g/mol
Exact Mass470.10
IUPAC Name5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=C1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C25H18N4O4S/c1-15-13-18(29(32)33)14-19-20(23(30)27(2)21(15)19)22-24(31)28(17-11-7-4-8-12-17)25(34-22)26-16-9-5-3-6-10-16/h3-14H,1-2H3/b22-20?,26-25-
InChIKeyDKMLNXOXLONBDE-UUNOUEGXSA-N
XLogP5.06
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.06
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

2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one
CID 3854508
(5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 46495454
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
(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934505
(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
(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
2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione
CID 168516023
2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 3761921
(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6050819
5-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1211318
(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 2255747
(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18843028

Frequently Asked Questions

What is the IUPAC name of 5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 3755174) is 5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=C1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is DKMLNXOXLONBDE-UUNOUEGXSA-N. The full InChI is InChI=1S/C25H18N4O4S/c1-15-13-18(29(32)33)14-19-20(23(30)27(2)21(15)19)22-24(31)28(17-11-7-4-8-12-17)25(34-22)26-16-9-5-3-6-10-16/h3-14H,1-2H3/b22-20?,26-25-.
What are the key properties of 5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 470.51 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3755174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).