N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H17N5O2S3 — CID 7352509

IUPACN-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)NCCN1C(=O)CSC1=S
InChIInChI=1S/C12H17N5O2S3/c1-8(2)17-7-14-15-11(17)21-5-9(18)13-3-4-16-10(19)6-22-12(16)20/h7-8H,3-6H2,1-2H3,(H,13,18)
InChIKeyUOEWHCCBPQCGQE-UHFFFAOYSA-N
MW359.50 g/mol
LogP0.93
Rot. Bonds7

About N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7352509) has the molecular formula C12H17N5O2S3 and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7352509
Molecular FormulaC12H17N5O2S3
Molecular Weight359.50 g/mol
Exact Mass359.05
IUPAC NameN-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)NCCN1C(=O)CSC1=S
InChIInChI=1S/C12H17N5O2S3/c1-8(2)17-7-14-15-11(17)21-5-9(18)13-3-4-16-10(19)6-22-12(16)20/h7-8H,3-6H2,1-2H3,(H,13,18)
InChIKeyUOEWHCCBPQCGQE-UHFFFAOYSA-N
XLogP0.93
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 2625008
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 4819429
N-(propan-2-ylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819749
N-(2-methoxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352425
N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352426
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352428
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352429
N-(2-methylpropyl)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 7352431
N-(methylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352435
N-(ethylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352440
(2S)-N-(methylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352442
(2R)-N-(methylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352443

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7352509) is N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)NCCN1C(=O)CSC1=S.
What is the InChIKey of N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UOEWHCCBPQCGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S3/c1-8(2)17-7-14-15-11(17)21-5-9(18)13-3-4-16-10(19)6-22-12(16)20/h7-8H,3-6H2,1-2H3,(H,13,18).
What are the key properties of N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 359.50 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7352509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).