2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C26H23N5O2S2 — CID 1315872

IUPAC2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccccc1C(=O)NCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C
InChIInChI=1S/C26H23N5O2S2/c1-17-9-3-4-10-18(17)25(33)27-15-23-28-29-26(30(23)2)34-16-24(32)31-19-11-5-7-13-21(19)35-22-14-8-6-12-20(22)31/h3-14H,15-16H2,1-2H3,(H,27,33)
InChIKeyPRNPKCQHAREFEK-UHFFFAOYSA-N
MW501.64 g/mol
LogP4.98
Rot. Bonds6

About 2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 1315872) has the molecular formula C26H23N5O2S2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID1315872
Molecular FormulaC26H23N5O2S2
Molecular Weight501.64 g/mol
Exact Mass501.13
IUPAC Name2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccccc1C(=O)NCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C
InChIInChI=1S/C26H23N5O2S2/c1-17-9-3-4-10-18(17)25(33)27-15-23-28-29-26(30(23)2)34-16-24(32)31-19-11-5-7-13-21(19)35-22-14-8-6-12-20(22)31/h3-14H,15-16H2,1-2H3,(H,27,33)
InChIKeyPRNPKCQHAREFEK-UHFFFAOYSA-N
XLogP4.98
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 1315872) is 2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccccc1C(=O)NCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C.
What is the InChIKey of 2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is PRNPKCQHAREFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S2/c1-17-9-3-4-10-18(17)25(33)27-15-23-28-29-26(30(23)2)34-16-24(32)31-19-11-5-7-13-21(19)35-22-14-8-6-12-20(22)31/h3-14H,15-16H2,1-2H3,(H,27,33).
What are the key properties of 2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 501.64 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 1315872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).