2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide

C23H19N3O2S — CID 14027141

IUPAC2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide
SMILESCOc1ccc2c(c1)N(C(=O)N/N=C/C=C/c1ccccc1)c1ccccc1S2
InChIInChI=1S/C23H19N3O2S/c1-28-18-13-14-22-20(16-18)26(19-11-5-6-12-21(19)29-22)23(27)25-24-15-7-10-17-8-3-2-4-9-17/h2-16H,1H3,(H,25,27)/b10-7+,24-15+
InChIKeyXJQVPKZSGQUTRN-XPIRNMDISA-N
MW401.49 g/mol
LogP5.71
Rot. Bonds4

About 2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide

2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide (PubChem CID 14027141) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide.

Molecular Properties

Compound Name2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide
PubChem CID14027141
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide
SMILESCOc1ccc2c(c1)N(C(=O)N/N=C/C=C/c1ccccc1)c1ccccc1S2
InChIInChI=1S/C23H19N3O2S/c1-28-18-13-14-22-20(16-18)26(19-11-5-6-12-21(19)29-22)23(27)25-24-15-7-10-17-8-3-2-4-9-17/h2-16H,1H3,(H,25,27)/b10-7+,24-15+
InChIKeyXJQVPKZSGQUTRN-XPIRNMDISA-N
XLogP5.71
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide?
The IUPAC name of 2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide (CID 14027141) is 2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide.
What is the SMILES notation for 2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide?
The canonical SMILES for 2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide is COc1ccc2c(c1)N(C(=O)N/N=C/C=C/c1ccccc1)c1ccccc1S2.
What is the InChIKey of 2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide?
The InChIKey is XJQVPKZSGQUTRN-XPIRNMDISA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-28-18-13-14-22-20(16-18)26(19-11-5-6-12-21(19)29-22)23(27)25-24-15-7-10-17-8-3-2-4-9-17/h2-16H,1H3,(H,25,27)/b10-7+,24-15+.
What are the key properties of 2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide?
2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide is sourced from PubChem (CID 14027141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).