7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid

C17H16N2O2S — CID 143557263

IUPAC7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid
SMILESC=C/C=C(\C=C/C)/C=C(\S)c1cc(C(=O)O)cc2cn[nH]c12
InChIInChI=1S/C17H16N2O2S/c1-3-5-11(6-4-2)7-15(22)14-9-12(17(20)21)8-13-10-18-19-16(13)14/h3-10,22H,1H2,2H3,(H,18,19)(H,20,21)/b6-4-,11-5+,15-7-
InChIKeyHMQPOHADHXKILJ-OYDHUPDTSA-N
MW312.39 g/mol
LogP4.22
Rot. Bonds5

About 7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid

7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid (PubChem CID 143557263) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid
PubChem CID143557263
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid
SMILESC=C/C=C(\C=C/C)/C=C(\S)c1cc(C(=O)O)cc2cn[nH]c12
InChIInChI=1S/C17H16N2O2S/c1-3-5-11(6-4-2)7-15(22)14-9-12(17(20)21)8-13-10-18-19-16(13)14/h3-10,22H,1H2,2H3,(H,18,19)(H,20,21)/b6-4-,11-5+,15-7-
InChIKeyHMQPOHADHXKILJ-OYDHUPDTSA-N
XLogP4.22
TPSA65.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid?
The IUPAC name of 7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid (CID 143557263) is 7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid?
The canonical SMILES for 7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid is C=C/C=C(\C=C/C)/C=C(\S)c1cc(C(=O)O)cc2cn[nH]c12.
What is the InChIKey of 7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid?
The InChIKey is HMQPOHADHXKILJ-OYDHUPDTSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-3-5-11(6-4-2)7-15(22)14-9-12(17(20)21)8-13-10-18-19-16(13)14/h3-10,22H,1H2,2H3,(H,18,19)(H,20,21)/b6-4-,11-5+,15-7-.
What are the key properties of 7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid?
7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z,3E)-3-[(Z)-prop-1-enyl]-1-sulfanylhexa-1,3,5-trienyl]-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 143557263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).