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

C13H12ClN3O3S — CID 38163378

IUPAC2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide
SMILESCc1nc(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cs1
InChIInChI=1S/C13H12ClN3O3S/c1-8-16-9(7-21-8)4-5-15-13(18)11-3-2-10(17(19)20)6-12(11)14/h2-3,6-7H,4-5H2,1H3,(H,15,18)
InChIKeyMNIAUONDDBCDHO-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.99
Rot. Bonds5

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

2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide (PubChem CID 38163378) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide
PubChem CID38163378
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide
SMILESCc1nc(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cs1
InChIInChI=1S/C13H12ClN3O3S/c1-8-16-9(7-21-8)4-5-15-13(18)11-3-2-10(17(19)20)6-12(11)14/h2-3,6-7H,4-5H2,1H3,(H,15,18)
InChIKeyMNIAUONDDBCDHO-UHFFFAOYSA-N
XLogP2.99
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.99
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-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 103809575
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 110312775
3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 106050016
4-chloro-2-methoxy-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 47451724
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7916963
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111934002
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
2-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49346153

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide (CID 38163378) is 2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide is Cc1nc(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cs1.
What is the InChIKey of 2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide?
The InChIKey is MNIAUONDDBCDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-8-16-9(7-21-8)4-5-15-13(18)11-3-2-10(17(19)20)6-12(11)14/h2-3,6-7H,4-5H2,1H3,(H,15,18).
What are the key properties of 2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide?
2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide has a molecular weight of 325.78 g/mol, XLogP of 2.99, 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-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 38163378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).