2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide

C19H21N5OS3 — CID 24683310

IUPAC2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESC=CCn1c(Cc2csc(NC(=O)C(C)Sc3ccc(C)cc3)n2)n[nH]c1=S
InChIInChI=1S/C19H21N5OS3/c1-4-9-24-16(22-23-19(24)26)10-14-11-27-18(20-14)21-17(25)13(3)28-15-7-5-12(2)6-8-15/h4-8,11,13H,1,9-10H2,2-3H3,(H,23,26)(H,20,21,25)
InChIKeyFXSISTPWEXGUPT-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.60
Rot. Bonds8

About 2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide

2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 24683310) has the molecular formula C19H21N5OS3 and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID24683310
Molecular FormulaC19H21N5OS3
Molecular Weight431.61 g/mol
Exact Mass431.09
IUPAC Name2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESC=CCn1c(Cc2csc(NC(=O)C(C)Sc3ccc(C)cc3)n2)n[nH]c1=S
InChIInChI=1S/C19H21N5OS3/c1-4-9-24-16(22-23-19(24)26)10-14-11-27-18(20-14)21-17(25)13(3)28-15-7-5-12(2)6-8-15/h4-8,11,13H,1,9-10H2,2-3H3,(H,23,26)(H,20,21,25)
InChIKeyFXSISTPWEXGUPT-UHFFFAOYSA-N
XLogP4.60
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24683370
(2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 32960323
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24683362
1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 37153932
ethyl N-[3-[[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
CID 33331373
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 24683418
2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 24683287
1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide
CID 24683346
ethyl 2-[2-[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate
CID 21012789
2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 30797356
1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 43059116
3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1383640

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide (CID 24683310) is 2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide is C=CCn1c(Cc2csc(NC(=O)C(C)Sc3ccc(C)cc3)n2)n[nH]c1=S.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is FXSISTPWEXGUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS3/c1-4-9-24-16(22-23-19(24)26)10-14-11-27-18(20-14)21-17(25)13(3)28-15-7-5-12(2)6-8-15/h4-8,11,13H,1,9-10H2,2-3H3,(H,23,26)(H,20,21,25).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?
2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 431.61 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 24683310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).