2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide

C23H17N3O3S — CID 108727476

IUPAC2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H17N3O3S/c1-15-19(8-5-9-21(15)26(28)29)22(27)24-18-12-10-16(11-13-18)20-14-30-23(25-20)17-6-3-2-4-7-17/h2-14H,1H3,(H,24,27)
InChIKeyDHMNKUDBZQBFCQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.95
Rot. Bonds5

About 2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide

2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide (PubChem CID 108727476) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
PubChem CID108727476
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H17N3O3S/c1-15-19(8-5-9-21(15)26(28)29)22(27)24-18-12-10-16(11-13-18)20-14-30-23(25-20)17-6-3-2-4-7-17/h2-14H,1H3,(H,24,27)
InChIKeyDHMNKUDBZQBFCQ-UHFFFAOYSA-N
XLogP5.95
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.95
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

2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19197461
N-[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 17018305
3,5-dimethyl-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 122286288
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 2281557
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19197460
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 108727383
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2-methyl-3-nitrobenzamide
CID 40506170
3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 174458220

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide (CID 108727476) is 2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide is Cc1c(C(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide?
The InChIKey is DHMNKUDBZQBFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-15-19(8-5-9-21(15)26(28)29)22(27)24-18-12-10-16(11-13-18)20-14-30-23(25-20)17-6-3-2-4-7-17/h2-14H,1H3,(H,24,27).
What are the key properties of 2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide?
2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide is sourced from PubChem (CID 108727476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).