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

C18H13Cl2N3O3S — CID 121123062

IUPAC2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide
SMILESCc1nc(-c2ccccc2Cl)sc1CNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H13Cl2N3O3S/c1-10-16(27-18(22-10)12-4-2-3-5-14(12)19)9-21-17(24)13-8-11(23(25)26)6-7-15(13)20/h2-8H,9H2,1H3,(H,21,24)
InChIKeyIPZRQNBZVPJDOV-UHFFFAOYSA-N
MW422.29 g/mol
LogP5.26
Rot. Bonds5

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

2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide (PubChem CID 121123062) has the molecular formula C18H13Cl2N3O3S and a molecular weight of 422.29 g/mol. Its IUPAC name is 2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide
PubChem CID121123062
Molecular FormulaC18H13Cl2N3O3S
Molecular Weight422.29 g/mol
Exact Mass421.01
IUPAC Name2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide
SMILESCc1nc(-c2ccccc2Cl)sc1CNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H13Cl2N3O3S/c1-10-16(27-18(22-10)12-4-2-3-5-14(12)19)9-21-17(24)13-8-11(23(25)26)6-7-15(13)20/h2-8H,9H2,1H3,(H,21,24)
InChIKeyIPZRQNBZVPJDOV-UHFFFAOYSA-N
XLogP5.26
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 55.26
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-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
CID 121122574
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-iodobenzamide
CID 121123060
4-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
CID 90547168
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 121123189
1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-propan-2-ylurea
CID 71795664
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 121123180
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 71795614
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62402688
1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 71795660
1-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea
CID 121123297

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide (CID 121123062) is 2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide is Cc1nc(-c2ccccc2Cl)sc1CNC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide?
The InChIKey is IPZRQNBZVPJDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3S/c1-10-16(27-18(22-10)12-4-2-3-5-14(12)19)9-21-17(24)13-8-11(23(25)26)6-7-15(13)20/h2-8H,9H2,1H3,(H,21,24).
What are the key properties of 2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide?
2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide has a molecular weight of 422.29 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-nitrobenzamide is sourced from PubChem (CID 121123062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).