2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide

C23H16N2O4S2 — CID 71685823

IUPAC2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide
SMILESO=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O
InChIInChI=1S/C23H16N2O4S2/c26-22(24-17-4-1-3-15(13-17)6-10-19-5-2-12-30-19)16-7-11-20-21(14-16)31(28,29)25(23(20)27)18-8-9-18/h1-5,7,11-14,18H,8-9H2,(H,24,26)
InChIKeyPQTORGYBPZDIIF-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.71
Rot. Bonds3

About 2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide

2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide (PubChem CID 71685823) has the molecular formula C23H16N2O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide
PubChem CID71685823
Molecular FormulaC23H16N2O4S2
Molecular Weight448.53 g/mol
Exact Mass448.06
IUPAC Name2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide
SMILESO=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O
InChIInChI=1S/C23H16N2O4S2/c26-22(24-17-4-1-3-15(13-17)6-10-19-5-2-12-30-19)16-7-11-20-21(14-16)31(28,29)25(23(20)27)18-8-9-18/h1-5,7,11-14,18H,8-9H2,(H,24,26)
InChIKeyPQTORGYBPZDIIF-UHFFFAOYSA-N
XLogP3.71
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 35230362
4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594161
N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30395696
2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
CID 53277127
2-cyclopropyl-1,1,3-trioxo-N-[4-(propan-2-ylsulfamoyl)phenyl]-1,2-benzothiazole-6-carboxamide
CID 55965494
N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55906198
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55967036
2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55824891
3-(diethylsulfamoyl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594167
3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30694090
2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide
CID 46536140
2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 22829930

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide (CID 71685823) is 2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide is O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O.
What is the InChIKey of 2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide?
The InChIKey is PQTORGYBPZDIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S2/c26-22(24-17-4-1-3-15(13-17)6-10-19-5-2-12-30-19)16-7-11-20-21(14-16)31(28,29)25(23(20)27)18-8-9-18/h1-5,7,11-14,18H,8-9H2,(H,24,26).
What are the key properties of 2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide?
2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 71685823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).