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

C18H15N3O3S — CID 1194542

IUPACN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C18H15N3O3S/c1-11-3-4-14(9-12(11)2)16-10-25-18(19-16)20-17(22)13-5-7-15(8-6-13)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChIKeyFIZFZHPWVKYLRN-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.59
Rot. Bonds4

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

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 1194542) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID1194542
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C18H15N3O3S/c1-11-3-4-14(9-12(11)2)16-10-25-18(19-16)20-17(22)13-5-7-15(8-6-13)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChIKeyFIZFZHPWVKYLRN-UHFFFAOYSA-N
XLogP4.59
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
4-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3324049
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 108754607
4-(diethylamino)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4646217
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 24568671
2-(3,4-dimethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19176250
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 46820400

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 1194542) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide is Cc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is FIZFZHPWVKYLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11-3-4-14(9-12(11)2)16-10-25-18(19-16)20-17(22)13-5-7-15(8-6-13)21(23)24/h3-10H,1-2H3,(H,19,20,22).
What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 353.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1194542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).