5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide

C15H12ClN5O3S — CID 90572124

IUPAC5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1csc(-n2cccn2)n1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN5O3S/c16-10-2-3-13(21(23)24)12(8-10)14(22)17-6-4-11-9-25-15(19-11)20-7-1-5-18-20/h1-3,5,7-9H,4,6H2,(H,17,22)
InChIKeyURQFCZYUZMAICN-UHFFFAOYSA-N
MW377.81 g/mol
LogP2.86
Rot. Bonds6

About 5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide

5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide (PubChem CID 90572124) has the molecular formula C15H12ClN5O3S and a molecular weight of 377.81 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
PubChem CID90572124
Molecular FormulaC15H12ClN5O3S
Molecular Weight377.81 g/mol
Exact Mass377.03
IUPAC Name5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1csc(-n2cccn2)n1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN5O3S/c16-10-2-3-13(21(23)24)12(8-10)14(22)17-6-4-11-9-25-15(19-11)20-7-1-5-18-20/h1-3,5,7-9H,4,6H2,(H,17,22)
InChIKeyURQFCZYUZMAICN-UHFFFAOYSA-N
XLogP2.86
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-chlorophenyl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 90572154
2-ethylsulfanyl-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 90572185
2-(4-chlorophenoxy)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 90572138
4-methyl-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]thiophene-2-carboxamide
CID 71802228
2-phenyl-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 90572150
1-(3,4-dichlorophenyl)-3-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]urea
CID 90572226
2-pyrazol-1-yl-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 90572214
3,4,5-trimethoxy-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 90572102
5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 60630197
5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide
CID 90558334
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
2-(3,4-dimethoxyphenyl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 90572152

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide?
The IUPAC name of 5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide (CID 90572124) is 5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide?
The canonical SMILES for 5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide is O=C(NCCc1csc(-n2cccn2)n1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide?
The InChIKey is URQFCZYUZMAICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O3S/c16-10-2-3-13(21(23)24)12(8-10)14(22)17-6-4-11-9-25-15(19-11)20-7-1-5-18-20/h1-3,5,7-9H,4,6H2,(H,17,22).
What are the key properties of 5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide?
5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide has a molecular weight of 377.81 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 90572124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).