N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide

C18H16N4O4S — CID 8747800

IUPACN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S/c1-19-14-8-5-12(9-16(14)22(24)25)17(23)21-18-20-15(10-27-18)11-3-6-13(26-2)7-4-11/h3-10,19H,1-2H3,(H,20,21,23)
InChIKeyAOUSBJMRGUOTTQ-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.02
Rot. Bonds6

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 8747800) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
PubChem CID8747800
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S/c1-19-14-8-5-12(9-16(14)22(24)25)17(23)21-18-20-15(10-27-18)11-3-6-13(26-2)7-4-11/h3-10,19H,1-2H3,(H,20,21,23)
InChIKeyAOUSBJMRGUOTTQ-UHFFFAOYSA-N
XLogP4.02
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.02
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 7917259
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19177611
3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
3,4-difluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 30435747
N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84550498
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 9192775
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 16797086

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide (CID 8747800) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is AOUSBJMRGUOTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-19-14-8-5-12(9-16(14)22(24)25)17(23)21-18-20-15(10-27-18)11-3-6-13(26-2)7-4-11/h3-10,19H,1-2H3,(H,20,21,23).
What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide?
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 384.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 8747800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).