N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

C18H17N5O2S2 — CID 134039867

IUPACN-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)C3Cc4ccccc4O3)nc2C)n[nH]c1=S
InChIInChI=1S/C18H17N5O2S2/c1-3-8-23-15(21-22-18(23)26)14-10(2)19-17(27-14)20-16(24)13-9-11-6-4-5-7-12(11)25-13/h3-7,13H,1,8-9H2,2H3,(H,22,26)(H,19,20,24)
InChIKeyQWCYOMCPFRNEFA-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.50
Rot. Bonds5

About N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 134039867) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID134039867
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC NameN-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)C3Cc4ccccc4O3)nc2C)n[nH]c1=S
InChIInChI=1S/C18H17N5O2S2/c1-3-8-23-15(21-22-18(23)26)14-10(2)19-17(27-14)20-16(24)13-9-11-6-4-5-7-12(11)25-13/h3-7,13H,1,8-9H2,2H3,(H,22,26)(H,19,20,24)
InChIKeyQWCYOMCPFRNEFA-UHFFFAOYSA-N
XLogP3.50
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 134039867) is N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is C=CCn1c(-c2sc(NC(=O)C3Cc4ccccc4O3)nc2C)n[nH]c1=S.
What is the InChIKey of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is QWCYOMCPFRNEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-3-8-23-15(21-22-18(23)26)14-10(2)19-17(27-14)20-16(24)13-9-11-6-4-5-7-12(11)25-13/h3-7,13H,1,8-9H2,2H3,(H,22,26)(H,19,20,24).
What are the key properties of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 134039867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).