3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H17NO3S — CID 4610092

IUPAC3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H17NO3S/c23-20(18-12-9-10-13(11-12)19(18)21(24)25)22-14-5-1-3-7-16(14)26-17-8-4-2-6-15(17)22/h1-10,12-13,18-19H,11H2,(H,24,25)
InChIKeySMDUYVDADNWSIE-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.34
Rot. Bonds2

About 3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 4610092) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID4610092
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H17NO3S/c23-20(18-12-9-10-13(11-12)19(18)21(24)25)22-14-5-1-3-7-16(14)26-17-8-4-2-6-15(17)22/h1-10,12-13,18-19H,11H2,(H,24,25)
InChIKeySMDUYVDADNWSIE-UHFFFAOYSA-N
XLogP4.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 4610092) is 3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SMDUYVDADNWSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c23-20(18-12-9-10-13(11-12)19(18)21(24)25)22-14-5-1-3-7-16(14)26-17-8-4-2-6-15(17)22/h1-10,12-13,18-19H,11H2,(H,24,25).
What are the key properties of 3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 363.44 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 4610092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).