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

C26H18ClN5O2S2 — CID 3167769

IUPAC1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C26H18ClN5O2S2/c27-18-7-8-23-21(14-18)32(20-5-1-2-6-22(20)36-23)24(33)16-35-26-30-29-25(17-9-11-28-12-10-17)31(26)15-19-4-3-13-34-19/h1-14H,15-16H2
InChIKeyPCFOMOHELILDPF-UHFFFAOYSA-N
MW532.05 g/mol
LogP6.56
Rot. Bonds6

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

1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3167769) has the molecular formula C26H18ClN5O2S2 and a molecular weight of 532.05 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3167769
Molecular FormulaC26H18ClN5O2S2
Molecular Weight532.05 g/mol
Exact Mass531.06
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C26H18ClN5O2S2/c27-18-7-8-23-21(14-18)32(20-5-1-2-6-22(20)36-23)24(33)16-35-26-30-29-25(17-9-11-28-12-10-17)31(26)15-19-4-3-13-34-19/h1-14H,15-16H2
InChIKeyPCFOMOHELILDPF-UHFFFAOYSA-N
XLogP6.56
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.05
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 663010
2-[[4-(Furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 647617
3-[(2-Chlorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 663119
10-(((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl)thio)acetyl)-10H-phenothiazine
CID 1319471
N-(2-Chloro-phenyl)-2-(4-furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 645011
1-(2-Chloro-phenothiazin-10-yl)-2-(5-furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 648296
N-(4-chloro-2-methylphenyl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 662687
2-[5-[(2-Chlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 662723
10-({[5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-10H-phenothiazine
CID 1072554
1-(4-chlorophenyl)-2-{[4-(2-furylmethyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1248960
3-[(3-Chlorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 662270
2-[5-[(3-Chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 662263

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3167769) is 1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is PCFOMOHELILDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O2S2/c27-18-7-8-23-21(14-18)32(20-5-1-2-6-22(20)36-23)24(33)16-35-26-30-29-25(17-9-11-28-12-10-17)31(26)15-19-4-3-13-34-19/h1-14H,15-16H2.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 532.05 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3167769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).