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

C19H20N6O3S2 — CID 33331373

IUPACethyl 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
SMILESC=CCn1c(Cc2csc(NC(=O)c3cccc(NC(=O)OCC)c3)n2)n[nH]c1=S
InChIInChI=1S/C19H20N6O3S2/c1-3-8-25-15(23-24-18(25)29)10-14-11-30-17(20-14)22-16(26)12-6-5-7-13(9-12)21-19(27)28-4-2/h3,5-7,9,11H,1,4,8,10H2,2H3,(H,21,27)(H,24,29)(H,20,22,26)
InChIKeyHUGWRDJSYBCZGI-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.99
Rot. Bonds8

About 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

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 (PubChem CID 33331373) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID33331373
Molecular FormulaC19H20N6O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
IUPAC Nameethyl 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
SMILESC=CCn1c(Cc2csc(NC(=O)c3cccc(NC(=O)OCC)c3)n2)n[nH]c1=S
InChIInChI=1S/C19H20N6O3S2/c1-3-8-25-15(23-24-18(25)29)10-14-11-30-17(20-14)22-16(26)12-6-5-7-13(9-12)21-19(27)28-4-2/h3,5-7,9,11H,1,4,8,10H2,2H3,(H,21,27)(H,24,29)(H,20,22,26)
InChIKeyHUGWRDJSYBCZGI-UHFFFAOYSA-N
XLogP3.99
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46579335
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
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
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
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
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
(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
3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1383640
N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 56578316
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(Cc2csc(NC(=O)c3cccc(NC(=O)OCC)c3)n2)n[nH]c1=S.
What is the InChIKey of 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?
The InChIKey is HUGWRDJSYBCZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2/c1-3-8-25-15(23-24-18(25)29)10-14-11-30-17(20-14)22-16(26)12-6-5-7-13(9-12)21-19(27)28-4-2/h3,5-7,9,11H,1,4,8,10H2,2H3,(H,21,27)(H,24,29)(H,20,22,26).
What are the key properties of 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?
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 has a molecular weight of 444.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 33331373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).