2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone

C25H18ClN3OS2 — CID 126391000

IUPAC2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone
SMILESCc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C25H18ClN3OS2/c1-16-14-19(17-10-12-18(26)13-11-17)28-25(27-16)31-15-24(30)29-20-6-2-4-8-22(20)32-23-9-5-3-7-21(23)29/h2-14H,15H2,1H3
InChIKeyTXZNILPSLPDSBP-UHFFFAOYSA-N
MW476.03 g/mol
LogP7.03
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone

2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone (PubChem CID 126391000) has the molecular formula C25H18ClN3OS2 and a molecular weight of 476.03 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone
PubChem CID126391000
Molecular FormulaC25H18ClN3OS2
Molecular Weight476.03 g/mol
Exact Mass475.06
IUPAC Name2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone
SMILESCc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C25H18ClN3OS2/c1-16-14-19(17-10-12-18(26)13-11-17)28-25(27-16)31-15-24(30)29-20-6-2-4-8-22(20)32-23-9-5-3-7-21(23)29/h2-14H,15H2,1H3
InChIKeyTXZNILPSLPDSBP-UHFFFAOYSA-N
XLogP7.03
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.03
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone (CID 126391000) is 2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone is Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone?
The InChIKey is TXZNILPSLPDSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3OS2/c1-16-14-19(17-10-12-18(26)13-11-17)28-25(27-16)31-15-24(30)29-20-6-2-4-8-22(20)32-23-9-5-3-7-21(23)29/h2-14H,15H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone?
2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone has a molecular weight of 476.03 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 126391000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).