2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid

C10H6NO2S+ — CID 59438315

IUPAC2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2=CC=C[C+]=C2)n1
InChIInChI=1S/C10H5NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-2,4-6H/p+1
InChIKeyIBNZNBXVRCDPIG-UHFFFAOYSA-O
MW204.23 g/mol
LogP2.15
Rot. Bonds2

About 2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid

2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 59438315) has the molecular formula C10H6NO2S+ and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid
PubChem CID59438315
Molecular FormulaC10H6NO2S+
Molecular Weight204.23 g/mol
Exact Mass204.01
IUPAC Name2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2=CC=C[C+]=C2)n1
InChIInChI=1S/C10H5NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-2,4-6H/p+1
InChIKeyIBNZNBXVRCDPIG-UHFFFAOYSA-O
XLogP2.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid (CID 59438315) is 2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C2=CC=C[C+]=C2)n1.
What is the InChIKey of 2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is IBNZNBXVRCDPIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H5NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-2,4-6H/p+1.
What are the key properties of 2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid?
2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59438315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).