2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid

C16H13N3O2S — CID 170717707

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESC=C/C=C(\C=C/C)c1nc2sc3cc(C(=O)O)ccc3n2n1
InChIInChI=1S/C16H13N3O2S/c1-3-5-10(6-4-2)14-17-16-19(18-14)12-8-7-11(15(20)21)9-13(12)22-16/h3-9H,1H2,2H3,(H,20,21)/b6-4-,10-5+
InChIKeyMMXDUBJEEAPEQC-KNVSICBPSA-N
MW311.37 g/mol
LogP3.79
Rot. Bonds4

About 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 170717707) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
PubChem CID170717707
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESC=C/C=C(\C=C/C)c1nc2sc3cc(C(=O)O)ccc3n2n1
InChIInChI=1S/C16H13N3O2S/c1-3-5-10(6-4-2)14-17-16-19(18-14)12-8-7-11(15(20)21)9-13(12)22-16/h3-9H,1H2,2H3,(H,20,21)/b6-4-,10-5+
InChIKeyMMXDUBJEEAPEQC-KNVSICBPSA-N
XLogP3.79
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid (CID 170717707) is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid is C=C/C=C(\C=C/C)c1nc2sc3cc(C(=O)O)ccc3n2n1.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
The InChIKey is MMXDUBJEEAPEQC-KNVSICBPSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-3-5-10(6-4-2)14-17-16-19(18-14)12-8-7-11(15(20)21)9-13(12)22-16/h3-9H,1H2,2H3,(H,20,21)/b6-4-,10-5+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 311.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 170717707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).