1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H15ClN4O2S2 — CID 648296

IUPAC1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)nnc1-c1ccco1
InChIInChI=1S/C21H15ClN4O2S2/c1-25-20(16-6-4-10-28-16)23-24-21(25)29-12-19(27)26-14-5-2-3-7-17(14)30-18-9-8-13(22)11-15(18)26/h2-11H,12H2,1H3
InChIKeySDPMFTDAKKYDTR-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.65
Rot. Bonds4

About 1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 648296) has the molecular formula C21H15ClN4O2S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID648296
Molecular FormulaC21H15ClN4O2S2
Molecular Weight454.96 g/mol
Exact Mass454.03
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)nnc1-c1ccco1
InChIInChI=1S/C21H15ClN4O2S2/c1-25-20(16-6-4-10-28-16)23-24-21(25)29-12-19(27)26-14-5-2-3-7-17(14)30-18-9-8-13(22)11-15(18)26/h2-11H,12H2,1H3
InChIKeySDPMFTDAKKYDTR-UHFFFAOYSA-N
XLogP5.65
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

10-(((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl)thio)acetyl)-10H-phenothiazine
CID 1319471
10-({[5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-10H-phenothiazine
CID 1072554
N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 1243326
N-[(4-methyl-5-{[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-2-furamide
CID 1265467
1-(2-Chloro-phenothiazin-10-yl)-2-(4-furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 3167769
10-({[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)-10H-phenothiazine
CID 2210492
N-(3-chlorophenyl)-2-{[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 667355
2-{[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethanone
CID 2815355
N-(4-chloro-2-fluorophenyl)-2-{[5-(furan-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6495867
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 7-chloro-1-(2-furanyl)-
CID 24847193
N-(4-Chlorophenyl)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1071859
N-(3-Chlorophenyl)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1081735

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 648296) is 1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)nnc1-c1ccco1.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SDPMFTDAKKYDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S2/c1-25-20(16-6-4-10-28-16)23-24-21(25)29-12-19(27)26-14-5-2-3-7-17(14)30-18-9-8-13(22)11-15(18)26/h2-11H,12H2,1H3.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 454.96 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 648296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).