2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide

C12H9Cl2N3O3S — CID 107188640

IUPAC2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESCN(Cc1cscn1)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H9Cl2N3O3S/c1-16(4-7-5-21-6-15-7)12(18)9-2-8(17(19)20)3-10(13)11(9)14/h2-3,5-6H,4H2,1H3
InChIKeyNYBYNCLPSNJJHV-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.63
Rot. Bonds4

About 2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide

2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide (PubChem CID 107188640) has the molecular formula C12H9Cl2N3O3S and a molecular weight of 346.20 g/mol. Its IUPAC name is 2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
PubChem CID107188640
Molecular FormulaC12H9Cl2N3O3S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESCN(Cc1cscn1)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H9Cl2N3O3S/c1-16(4-7-5-21-6-15-7)12(18)9-2-8(17(19)20)3-10(13)11(9)14/h2-3,5-6H,4H2,1H3
InChIKeyNYBYNCLPSNJJHV-UHFFFAOYSA-N
XLogP3.63
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.63
H-Bond Donors ≤ 50
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-hydroxy-N-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 86797945
2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
CID 107187436
2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107121992
2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
CID 107189270
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
2-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49346153
N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
N,N'-dimethyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)ethanimidamide
CID 91262750
2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
CID 107187529
2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
CID 107189429
2,3-dichloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107188279
2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 43396643

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide?
The IUPAC name of 2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide (CID 107188640) is 2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide.
What is the SMILES notation for 2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide?
The canonical SMILES for 2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide is CN(Cc1cscn1)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide?
The InChIKey is NYBYNCLPSNJJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3S/c1-16(4-7-5-21-6-15-7)12(18)9-2-8(17(19)20)3-10(13)11(9)14/h2-3,5-6H,4H2,1H3.
What are the key properties of 2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide?
2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide has a molecular weight of 346.20 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide is sourced from PubChem (CID 107188640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).