N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide

C18H14ClN3O3S — CID 19195269

IUPACN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN3O3S/c1-10-9-13(5-8-15(10)22(24)25)17(23)21-18-20-16(11(2)26-18)12-3-6-14(19)7-4-12/h3-9H,1-2H3,(H,20,21,23)
InChIKeyGYULQUPTDHSAGY-UHFFFAOYSA-N
MW387.85 g/mol
LogP5.24
Rot. Bonds4

About N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide

N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide (PubChem CID 19195269) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
PubChem CID19195269
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC NameN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN3O3S/c1-10-9-13(5-8-15(10)22(24)25)17(23)21-18-20-16(11(2)26-18)12-3-6-14(19)7-4-12/h3-9H,1-2H3,(H,20,21,23)
InChIKeyGYULQUPTDHSAGY-UHFFFAOYSA-N
XLogP5.24
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.85
LogP ≤ 55.24
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 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 26291746
4-acetamido-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 9094369
3,4-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 868794
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466696
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406871
N-(6-chloropyridazin-3-yl)-3-methyl-4-nitrobenzamide
CID 115608624
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 126213805
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055
4-fluoro-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 880470
4-tert-butyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1185902
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19197406
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 82176467

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide (CID 19195269) is N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is GYULQUPTDHSAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-10-9-13(5-8-15(10)22(24)25)17(23)21-18-20-16(11(2)26-18)12-3-6-14(19)7-4-12/h3-9H,1-2H3,(H,20,21,23).
What are the key properties of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 387.85 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 19195269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).