5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid

C29H23N3O4S — CID 134393944

IUPAC5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
SMILESN#CC(c1ccc(C(=O)c2cc3c4c(c2O)CCCN4CCC3)c(C(=O)O)c1)c1nc2ccccc2s1
InChIInChI=1S/C29H23N3O4S/c30-15-22(28-31-23-7-1-2-8-24(23)37-28)16-9-10-18(20(13-16)29(35)36)26(33)21-14-17-5-3-11-32-12-4-6-19(25(17)32)27(21)34/h1-2,7-10,13-14,22,34H,3-6,11-12H2,(H,35,36)
InChIKeyWGLYKTNNAQSVRJ-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.29
Rot. Bonds5

About 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid

5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid (PubChem CID 134393944) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid.

Molecular Properties

Compound Name5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
PubChem CID134393944
Molecular FormulaC29H23N3O4S
Molecular Weight509.59 g/mol
Exact Mass509.14
IUPAC Name5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
SMILESN#CC(c1ccc(C(=O)c2cc3c4c(c2O)CCCN4CCC3)c(C(=O)O)c1)c1nc2ccccc2s1
InChIInChI=1S/C29H23N3O4S/c30-15-22(28-31-23-7-1-2-8-24(23)37-28)16-9-10-18(20(13-16)29(35)36)26(33)21-14-17-5-3-11-32-12-4-6-19(25(17)32)27(21)34/h1-2,7-10,13-14,22,34H,3-6,11-12H2,(H,35,36)
InChIKeyWGLYKTNNAQSVRJ-UHFFFAOYSA-N
XLogP5.29
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The IUPAC name of 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid (CID 134393944) is 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid.
What is the SMILES notation for 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The canonical SMILES for 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid is N#CC(c1ccc(C(=O)c2cc3c4c(c2O)CCCN4CCC3)c(C(=O)O)c1)c1nc2ccccc2s1.
What is the InChIKey of 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
The InChIKey is WGLYKTNNAQSVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4S/c30-15-22(28-31-23-7-1-2-8-24(23)37-28)16-9-10-18(20(13-16)29(35)36)26(33)21-14-17-5-3-11-32-12-4-6-19(25(17)32)27(21)34/h1-2,7-10,13-14,22,34H,3-6,11-12H2,(H,35,36).
What are the key properties of 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid?
5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid has a molecular weight of 509.59 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid is sourced from PubChem (CID 134393944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).