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

C25H21N5O3S2 — CID 1243326

IUPACN-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H21N5O3S2/c1-2-13-29-22(15-26-24(32)19-10-7-14-33-19)27-28-25(29)34-16-23(31)30-17-8-3-5-11-20(17)35-21-12-6-4-9-18(21)30/h2-12,14H,1,13,15-16H2,(H,26,32)
InChIKeyLKFPNJNXKPRCKW-UHFFFAOYSA-N
MW503.61 g/mol
LogP4.91
Rot. Bonds8

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

N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 1243326) has the molecular formula C25H21N5O3S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID1243326
Molecular FormulaC25H21N5O3S2
Molecular Weight503.61 g/mol
Exact Mass503.11
IUPAC NameN-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H21N5O3S2/c1-2-13-29-22(15-26-24(32)19-10-7-14-33-19)27-28-25(29)34-16-23(31)30-17-8-3-5-11-20(17)35-21-12-6-4-9-18(21)30/h2-12,14H,1,13,15-16H2,(H,26,32)
InChIKeyLKFPNJNXKPRCKW-UHFFFAOYSA-N
XLogP4.91
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-[[4-(Furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 647617
10-(((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl)thio)acetyl)-10H-phenothiazine
CID 1319471
Furan-2-carboxylic acid {4-[2-(4-ethyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-amide
CID 3207162
1-(2-Chloro-phenothiazin-10-yl)-2-(5-furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 648296
10-({[5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-10H-phenothiazine
CID 1072554
N,N-Diethyl-2-{5-[(4-fluoro-phenylamino)-methyl]-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1154953
2-{5-[(4-Fluoro-phenylamino)-methyl]-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-1-morpholin-4-yl-ethanone
CID 1154963
N-{[4-allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-furamide
CID 1262218
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-({[5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-4-phenylpiperazine
CID 1295789
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2086059
2-{5-[(4-Fluoro-phenylamino)-methyl]-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(4-methyl-piperidin-1-yl)-ethanone
CID 3181186

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of 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) is N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is LKFPNJNXKPRCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S2/c1-2-13-29-22(15-26-24(32)19-10-7-14-33-19)27-28-25(29)34-16-23(31)30-17-8-3-5-11-20(17)35-21-12-6-4-9-18(21)30/h2-12,14H,1,13,15-16H2,(H,26,32).
What are the key properties of N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 1243326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).