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

C23H19N5O3S2 — CID 1265467

IUPACN-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H19N5O3S2/c1-27-20(13-24-22(30)17-9-6-12-31-17)25-26-23(27)32-14-21(29)28-15-7-2-4-10-18(15)33-19-11-5-3-8-16(19)28/h2-12H,13-14H2,1H3,(H,24,30)
InChIKeyAAIFTYZQORXNOX-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.26
Rot. Bonds6

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

N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 1265467) has the molecular formula C23H19N5O3S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID1265467
Molecular FormulaC23H19N5O3S2
Molecular Weight477.57 g/mol
Exact Mass477.09
IUPAC NameN-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H19N5O3S2/c1-27-20(13-24-22(30)17-9-6-12-31-17)25-26-23(27)32-14-21(29)28-15-7-2-4-10-18(15)33-19-11-5-3-8-16(19)28/h2-12H,13-14H2,1H3,(H,24,30)
InChIKeyAAIFTYZQORXNOX-UHFFFAOYSA-N
XLogP4.26
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 1265467) is N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is AAIFTYZQORXNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S2/c1-27-20(13-24-22(30)17-9-6-12-31-17)25-26-23(27)32-14-21(29)28-15-7-2-4-10-18(15)33-19-11-5-3-8-16(19)28/h2-12H,13-14H2,1H3,(H,24,30).
What are the key properties of N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 1265467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).