(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one

C35H31N7O5S — CID 10462031

IUPAC(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
SMILESCC(/C=C1\S/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H31N7O5S/c1-22(20-25-16-18-28(19-17-25)42(46)47)21-29-32(43)39(31-24(3)38(5)41(34(31)45)27-14-10-7-11-15-27)35(48-29)36-30-23(2)37(4)40(33(30)44)26-12-8-6-9-13-26/h6-21H,1-5H3/b22-20+,29-21-,36-35-
InChIKeyOCNPRBNKEALGMP-SERHBSOSSA-N
MW661.74 g/mol
LogP5.95
Rot. Bonds7

About (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one

(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (PubChem CID 10462031) has the molecular formula C35H31N7O5S and a molecular weight of 661.74 g/mol. Its IUPAC name is (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
PubChem CID10462031
Molecular FormulaC35H31N7O5S
Molecular Weight661.74 g/mol
Exact Mass661.21
IUPAC Name(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
SMILESCC(/C=C1\S/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H31N7O5S/c1-22(20-25-16-18-28(19-17-25)42(46)47)21-29-32(43)39(31-24(3)38(5)41(34(31)45)27-14-10-7-11-15-27)35(48-29)36-30-23(2)37(4)40(33(30)44)26-12-8-6-9-13-26/h6-21H,1-5H3/b22-20+,29-21-,36-35-
InChIKeyOCNPRBNKEALGMP-SERHBSOSSA-N
XLogP5.95
TPSA129.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.74
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6392025
(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1350390
1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 23738909
(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 129438597
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4755575
methyl 2-[2-[(4-nitrophenyl)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 73262756
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
CID 6870089
(2Z,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 171977734
4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207629
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16636931
(4Z)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5289950
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3736419

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (CID 10462031) is (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one is CC(/C=C1\S/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O)=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?
The InChIKey is OCNPRBNKEALGMP-SERHBSOSSA-N. The full InChI is InChI=1S/C35H31N7O5S/c1-22(20-25-16-18-28(19-17-25)42(46)47)21-29-32(43)39(31-24(3)38(5)41(34(31)45)27-14-10-7-11-15-27)35(48-29)36-30-23(2)37(4)40(33(30)44)26-12-8-6-9-13-26/h6-21H,1-5H3/b22-20+,29-21-,36-35-.
What are the key properties of (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one has a molecular weight of 661.74 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10462031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).