N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide

C18H13ClN4O4S — CID 46656729

IUPACN'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(-c2ccccc2)sc1C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H13ClN4O4S/c1-10-15(28-18(20-10)11-5-3-2-4-6-11)17(25)22-21-16(24)13-8-7-12(23(26)27)9-14(13)19/h2-9H,1H3,(H,21,24)(H,22,25)
InChIKeyZPQBXWGGYVPJCS-UHFFFAOYSA-N
MW416.85 g/mol
LogP3.75
Rot. Bonds4

About N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide

N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide (PubChem CID 46656729) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
PubChem CID46656729
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC NameN'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(-c2ccccc2)sc1C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H13ClN4O4S/c1-10-15(28-18(20-10)11-5-3-2-4-6-11)17(25)22-21-16(24)13-8-7-12(23(26)27)9-14(13)19/h2-9H,1H3,(H,21,24)(H,22,25)
InChIKeyZPQBXWGGYVPJCS-UHFFFAOYSA-N
XLogP3.75
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 26996647
N'-(2-fluorobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 7970391
N-[2-[[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 30544350
N'-(2-chloro-4-nitrobenzoyl)-1,3-diphenylpyrazole-4-carbohydrazide
CID 35001195
2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965126
1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea
CID 2797681
N'-(4-bromobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 25439398
4-methyl-N'-(1-methylindole-3-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 9160995
N'-(2-chloro-4-nitrobenzoyl)-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 9091403
4-methyl-N'-(2-naphthalen-2-ylacetyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 9418607
2-chloro-N'-[2-(2-methylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3526771
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide
CID 3636527

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
The IUPAC name of N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide (CID 46656729) is N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide is Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
The InChIKey is ZPQBXWGGYVPJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c1-10-15(28-18(20-10)11-5-3-2-4-6-11)17(25)22-21-16(24)13-8-7-12(23(26)27)9-14(13)19/h2-9H,1H3,(H,21,24)(H,22,25).
What are the key properties of N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide has a molecular weight of 416.85 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4-nitrobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 46656729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).