(E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid

C21H14N2O2S — CID 102582809

IUPAC(E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid
SMILESCN1c2ccccc2Sc2cc3ccccc3c(/C=C(\C#N)C(=O)O)c21
InChIInChI=1S/C21H14N2O2S/c1-23-17-8-4-5-9-18(17)26-19-11-13-6-2-3-7-15(13)16(20(19)23)10-14(12-22)21(24)25/h2-11H,1H3,(H,24,25)/b14-10+
InChIKeyRBTVAWNAUKHKTI-GXDHUFHOSA-N
MW358.42 g/mol
LogP5.06
Rot. Bonds2

About (E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid

(E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid (PubChem CID 102582809) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is (E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid
PubChem CID102582809
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name(E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid
SMILESCN1c2ccccc2Sc2cc3ccccc3c(/C=C(\C#N)C(=O)O)c21
InChIInChI=1S/C21H14N2O2S/c1-23-17-8-4-5-9-18(17)26-19-11-13-6-2-3-7-15(13)16(20(19)23)10-14(12-22)21(24)25/h2-11H,1H3,(H,24,25)/b14-10+
InChIKeyRBTVAWNAUKHKTI-GXDHUFHOSA-N
XLogP5.06
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid (CID 102582809) is (E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid is CN1c2ccccc2Sc2cc3ccccc3c(/C=C(\C#N)C(=O)O)c21.
What is the InChIKey of (E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid?
The InChIKey is RBTVAWNAUKHKTI-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H14N2O2S/c1-23-17-8-4-5-9-18(17)26-19-11-13-6-2-3-7-15(13)16(20(19)23)10-14(12-22)21(24)25/h2-11H,1H3,(H,24,25)/b14-10+.
What are the key properties of (E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid?
(E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid has a molecular weight of 358.42 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(12-methylbenzo[b]phenothiazin-11-yl)prop-2-enoic acid is sourced from PubChem (CID 102582809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).