N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide

C18H16N4O4S — CID 3147132

IUPACN-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide
SMILESCc1cccc(N2C(=O)CSC2=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H16N4O4S/c1-11-4-3-5-15(12(11)2)21-16(23)10-27-18(21)20-19-17(24)13-6-8-14(9-7-13)22(25)26/h3-9H,10H2,1-2H3,(H,19,24)
InChIKeyLIJNHIRAVQEUQU-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.99
Rot. Bonds4

About N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide

N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide (PubChem CID 3147132) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide
PubChem CID3147132
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC NameN-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide
SMILESCc1cccc(N2C(=O)CSC2=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H16N4O4S/c1-11-4-3-5-15(12(11)2)21-16(23)10-27-18(21)20-19-17(24)13-6-8-14(9-7-13)22(25)26/h3-9H,10H2,1-2H3,(H,19,24)
InChIKeyLIJNHIRAVQEUQU-UHFFFAOYSA-N
XLogP2.99
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 136854024
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
(2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one
CID 171396668
N-diazenyl-4-nitrobenzamide
CID 141438284
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572
(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42997291
1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542290
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
2-methyl-3-[(4-nitrobenzoyl)amino]benzoic acid
CID 28671223
3-methyl-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 2866795
N'-[(E)-3-(2-methylphenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314775
N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide?
The IUPAC name of N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide (CID 3147132) is N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide?
The canonical SMILES for N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide is Cc1cccc(N2C(=O)CSC2=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide?
The InChIKey is LIJNHIRAVQEUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-11-4-3-5-15(12(11)2)21-16(23)10-27-18(21)20-19-17(24)13-6-8-14(9-7-13)22(25)26/h3-9H,10H2,1-2H3,(H,19,24).
What are the key properties of N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide?
N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide has a molecular weight of 384.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 3147132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).