3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one

C26H19ClN2O2S3 — CID 23733690

IUPAC3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one
SMILESCc1ccc(-c2cc(=O)n(CCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c(=S)s2)cc1
InChIInChI=1S/C26H19ClN2O2S3/c1-16-6-8-17(9-7-16)23-15-25(31)28(26(32)34-23)13-12-24(30)29-19-4-2-3-5-21(19)33-22-11-10-18(27)14-20(22)29/h2-11,14-15H,12-13H2,1H3
InChIKeyVZYJEAGQZBVQDU-UHFFFAOYSA-N
MW523.10 g/mol
LogP7.49
Rot. Bonds4

About 3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one

3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one (PubChem CID 23733690) has the molecular formula C26H19ClN2O2S3 and a molecular weight of 523.10 g/mol. Its IUPAC name is 3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one.

Molecular Properties

Compound Name3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one
PubChem CID23733690
Molecular FormulaC26H19ClN2O2S3
Molecular Weight523.10 g/mol
Exact Mass522.03
IUPAC Name3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one
SMILESCc1ccc(-c2cc(=O)n(CCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c(=S)s2)cc1
InChIInChI=1S/C26H19ClN2O2S3/c1-16-6-8-17(9-7-16)23-15-25(31)28(26(32)34-23)13-12-24(30)29-19-4-2-3-5-21(19)33-22-11-10-18(27)14-20(22)29/h2-11,14-15H,12-13H2,1H3
InChIKeyVZYJEAGQZBVQDU-UHFFFAOYSA-N
XLogP7.49
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.10
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_C(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one?
The IUPAC name of 3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one (CID 23733690) is 3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one.
What is the SMILES notation for 3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one?
The canonical SMILES for 3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one is Cc1ccc(-c2cc(=O)n(CCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c(=S)s2)cc1.
What is the InChIKey of 3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one?
The InChIKey is VZYJEAGQZBVQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2S3/c1-16-6-8-17(9-7-16)23-15-25(31)28(26(32)34-23)13-12-24(30)29-19-4-2-3-5-21(19)33-22-11-10-18(27)14-20(22)29/h2-11,14-15H,12-13H2,1H3.
What are the key properties of 3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one?
3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one has a molecular weight of 523.10 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one is sourced from PubChem (CID 23733690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).