4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide

C18H12ClN5O4S — CID 108729137

IUPAC4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)c4ccc(Cl)cc4[N+](=O)[O-])nn23)cc1
InChIInChI=1S/C18H12ClN5O4S/c1-28-12-5-2-10(3-6-12)15-9-29-18-21-17(22-23(15)18)20-16(25)13-7-4-11(19)8-14(13)24(26)27/h2-9H,1H3,(H,20,22,25)
InChIKeyDREBNGQSGQEAKN-UHFFFAOYSA-N
MW429.85 g/mol
LogP4.28
Rot. Bonds5

About 4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide

4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide (PubChem CID 108729137) has the molecular formula C18H12ClN5O4S and a molecular weight of 429.85 g/mol. Its IUPAC name is 4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
PubChem CID108729137
Molecular FormulaC18H12ClN5O4S
Molecular Weight429.85 g/mol
Exact Mass429.03
IUPAC Name4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)c4ccc(Cl)cc4[N+](=O)[O-])nn23)cc1
InChIInChI=1S/C18H12ClN5O4S/c1-28-12-5-2-10(3-6-12)15-9-29-18-21-17(22-23(15)18)20-16(25)13-7-4-11(19)8-14(13)24(26)27/h2-9H,1H3,(H,20,22,25)
InChIKeyDREBNGQSGQEAKN-UHFFFAOYSA-N
XLogP4.28
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methyl-3-nitrobenzamide
CID 108729127
4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
CID 108742466
N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 108742367
5-chloro-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxybenzamide
CID 108752239
2-bromo-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752831
2-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108729063
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
CID 108728735
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108729120
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethylbenzamide
CID 108729041
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728483
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108729059
3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108802969

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide (CID 108729137) is 4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide is COc1ccc(-c2csc3nc(NC(=O)c4ccc(Cl)cc4[N+](=O)[O-])nn23)cc1.
What is the InChIKey of 4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide?
The InChIKey is DREBNGQSGQEAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O4S/c1-28-12-5-2-10(3-6-12)15-9-29-18-21-17(22-23(15)18)20-16(25)13-7-4-11(19)8-14(13)24(26)27/h2-9H,1H3,(H,20,22,25).
What are the key properties of 4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide?
4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide has a molecular weight of 429.85 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 108729137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).