6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one

C27H22ClNO2S — CID 122383331

IUPAC6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one
SMILESCCCN1c2ccccc2Sc2cc(/C=C\c3cc(=O)oc4cc(C)c(Cl)cc34)ccc21
InChIInChI=1S/C27H22ClNO2S/c1-3-12-29-22-6-4-5-7-25(22)32-26-14-18(9-11-23(26)29)8-10-19-15-27(30)31-24-13-17(2)21(28)16-20(19)24/h4-11,13-16H,3,12H2,1-2H3/b10-8-
InChIKeyRFTDOJLAHVUHPL-NTMALXAHSA-N
MW460.00 g/mol
LogP7.94
Rot. Bonds4

About 6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one

6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one (PubChem CID 122383331) has the molecular formula C27H22ClNO2S and a molecular weight of 460.00 g/mol. Its IUPAC name is 6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one
PubChem CID122383331
Molecular FormulaC27H22ClNO2S
Molecular Weight460.00 g/mol
Exact Mass459.11
IUPAC Name6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one
SMILESCCCN1c2ccccc2Sc2cc(/C=C\c3cc(=O)oc4cc(C)c(Cl)cc34)ccc21
InChIInChI=1S/C27H22ClNO2S/c1-3-12-29-22-6-4-5-7-25(22)32-26-14-18(9-11-23(26)29)8-10-19-15-27(30)31-24-13-17(2)21(28)16-20(19)24/h4-11,13-16H,3,12H2,1-2H3/b10-8-
InChIKeyRFTDOJLAHVUHPL-NTMALXAHSA-N
XLogP7.94
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one?
The IUPAC name of 6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one (CID 122383331) is 6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one is CCCN1c2ccccc2Sc2cc(/C=C\c3cc(=O)oc4cc(C)c(Cl)cc34)ccc21.
What is the InChIKey of 6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one?
The InChIKey is RFTDOJLAHVUHPL-NTMALXAHSA-N. The full InChI is InChI=1S/C27H22ClNO2S/c1-3-12-29-22-6-4-5-7-25(22)32-26-14-18(9-11-23(26)29)8-10-19-15-27(30)31-24-13-17(2)21(28)16-20(19)24/h4-11,13-16H,3,12H2,1-2H3/b10-8-.
What are the key properties of 6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one?
6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one has a molecular weight of 460.00 g/mol, XLogP of 7.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one is sourced from PubChem (CID 122383331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).