4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide

C20H18ClN3O3S — CID 17372210

IUPAC4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-12(2)9-13-3-5-14(6-4-13)17-11-28-20(22-17)23-19(25)15-7-8-16(21)18(10-15)24(26)27/h3-8,10-12H,9H2,1-2H3,(H,22,23,25)
InChIKeyLHOLAFZYHZUOLD-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.82
Rot. Bonds6

About 4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide

4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 17372210) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID17372210
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-12(2)9-13-3-5-14(6-4-13)17-11-28-20(22-17)23-19(25)15-7-8-16(21)18(10-15)24(26)27/h3-8,10-12H,9H2,1-2H3,(H,22,23,25)
InChIKeyLHOLAFZYHZUOLD-UHFFFAOYSA-N
XLogP5.82
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.82
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

4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 5189865
4-methyl-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 5019698
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 7918098
4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4501031
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 4592752
4-chloro-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094660
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide
CID 867878
1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide
CID 5237170
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 17372210) is 4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide is CC(C)Cc1ccc(-c2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is LHOLAFZYHZUOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-12(2)9-13-3-5-14(6-4-13)17-11-28-20(22-17)23-19(25)15-7-8-16(21)18(10-15)24(26)27/h3-8,10-12H,9H2,1-2H3,(H,22,23,25).
What are the key properties of 4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 415.90 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 17372210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).