2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide

C17H13ClN4O5S2 — CID 118987404

IUPAC2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide
SMILESCc1cs/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H13ClN4O5S2/c1-10-9-28-17(21(10)11-2-5-13(6-3-11)29(19,26)27)20-16(23)14-7-4-12(22(24)25)8-15(14)18/h2-9H,1H3,(H2,19,26,27)/b20-17-
InChIKeyRSAGPRLVSMRHGK-JZJYNLBNSA-N
MW452.90 g/mol
LogP2.80
Rot. Bonds4

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

2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide (PubChem CID 118987404) has the molecular formula C17H13ClN4O5S2 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide
PubChem CID118987404
Molecular FormulaC17H13ClN4O5S2
Molecular Weight452.90 g/mol
Exact Mass452.00
IUPAC Name2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide
SMILESCc1cs/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H13ClN4O5S2/c1-10-9-28-17(21(10)11-2-5-13(6-3-11)29(19,26)27)20-16(23)14-7-4-12(22(24)25)8-15(14)18/h2-9H,1H3,(H2,19,26,27)/b20-17-
InChIKeyRSAGPRLVSMRHGK-JZJYNLBNSA-N
XLogP2.80
TPSA137.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide (CID 118987404) is 2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide is Cc1cs/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
The InChIKey is RSAGPRLVSMRHGK-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H13ClN4O5S2/c1-10-9-28-17(21(10)11-2-5-13(6-3-11)29(19,26)27)20-16(23)14-7-4-12(22(24)25)8-15(14)18/h2-9H,1H3,(H2,19,26,27)/b20-17-.
What are the key properties of 2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide has a molecular weight of 452.90 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methyl-3-(4-sulfamoylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide is sourced from PubChem (CID 118987404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).