N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide

C17H14N4O7S — CID 15272755

IUPACN-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide
SMILESCOc1ccc(C2SCC(=O)N2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N4O7S/c1-28-14-4-2-10(3-5-14)17-19(15(22)9-29-17)18-16(23)11-6-12(20(24)25)8-13(7-11)21(26)27/h2-8,17H,9H2,1H3,(H,18,23)
InChIKeyMOPRBODEBVTUIO-UHFFFAOYSA-N
MW418.39 g/mol
LogP2.43
Rot. Bonds6

About N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide

N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide (PubChem CID 15272755) has the molecular formula C17H14N4O7S and a molecular weight of 418.39 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide
PubChem CID15272755
Molecular FormulaC17H14N4O7S
Molecular Weight418.39 g/mol
Exact Mass418.06
IUPAC NameN-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide
SMILESCOc1ccc(C2SCC(=O)N2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N4O7S/c1-28-14-4-2-10(3-5-14)17-19(15(22)9-29-17)18-16(23)11-6-12(20(24)25)8-13(7-11)21(26)27/h2-8,17H,9H2,1H3,(H,18,23)
InChIKeyMOPRBODEBVTUIO-UHFFFAOYSA-N
XLogP2.43
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide
CID 71452206
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 6935158
methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate
CID 10741329
2-carbazol-9-yl-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 10812585
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 15946683
N-[2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 3808537
N-[(2R)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 1286782
3,5-dimethoxy-N-[4-[(2R)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125382
N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
CID 46932982
2-(6-chloro-3-methylindazol-1-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 11582799
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 7034969
3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 132549059

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide (CID 15272755) is N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide is COc1ccc(C2SCC(=O)N2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide?
The InChIKey is MOPRBODEBVTUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O7S/c1-28-14-4-2-10(3-5-14)17-19(15(22)9-29-17)18-16(23)11-6-12(20(24)25)8-13(7-11)21(26)27/h2-8,17H,9H2,1H3,(H,18,23).
What are the key properties of N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide?
N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide has a molecular weight of 418.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 15272755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).