N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

C18H12N4O5S — CID 9322343

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(NC1=NCCS1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C18H12N4O5S/c23-15(20-18-19-6-7-28-18)10-4-5-13-14(8-10)17(25)21(16(13)24)11-2-1-3-12(9-11)22(26)27/h1-5,8-9H,6-7H2,(H,19,20,23)
InChIKeySDXDZJDFQUFROZ-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.23
Rot. Bonds3

About N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 9322343) has the molecular formula C18H12N4O5S and a molecular weight of 396.38 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID9322343
Molecular FormulaC18H12N4O5S
Molecular Weight396.38 g/mol
Exact Mass396.05
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(NC1=NCCS1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C18H12N4O5S/c23-15(20-18-19-6-7-28-18)10-4-5-13-14(8-10)17(25)21(16(13)24)11-2-1-3-12(9-11)22(26)27/h1-5,8-9H,6-7H2,(H,19,20,23)
InChIKeySDXDZJDFQUFROZ-UHFFFAOYSA-N
XLogP2.23
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.23
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1083287
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239
2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
N-(4,5-dihydro-1,3-thiazol-2-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2500901
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
CID 3094268
N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1103603
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1203794
2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid
CID 17341861

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (CID 9322343) is N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is O=C(NC1=NCCS1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is SDXDZJDFQUFROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O5S/c23-15(20-18-19-6-7-28-18)10-4-5-13-14(8-10)17(25)21(16(13)24)11-2-1-3-12(9-11)22(26)27/h1-5,8-9H,6-7H2,(H,19,20,23).
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 396.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 9322343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).