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

C19H17N5O3S2 — CID 42944660

IUPACN-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)C3Cc4ccccc4C(=O)O3)nc2C)n[nH]c1=S
InChIInChI=1S/C19H17N5O3S2/c1-3-8-24-15(22-23-19(24)28)14-10(2)20-18(29-14)21-16(25)13-9-11-6-4-5-7-12(11)17(26)27-13/h3-7,13H,1,8-9H2,2H3,(H,23,28)(H,20,21,25)
InChIKeyOBZBVTNPNQICKR-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.28
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]-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 42944660) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 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]-1-oxo-3,4-dihydroisochromene-3-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]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID42944660
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC NameN-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)C3Cc4ccccc4C(=O)O3)nc2C)n[nH]c1=S
InChIInChI=1S/C19H17N5O3S2/c1-3-8-24-15(22-23-19(24)28)14-10(2)20-18(29-14)21-16(25)13-9-11-6-4-5-7-12(11)17(26)27-13/h3-7,13H,1,8-9H2,2H3,(H,23,28)(H,20,21,25)
InChIKeyOBZBVTNPNQICKR-UHFFFAOYSA-N
XLogP3.28
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-1-oxo-3,4-dihydroisochromene-3-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]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 42944660) is N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-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]-1-oxo-3,4-dihydroisochromene-3-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]-1-oxo-3,4-dihydroisochromene-3-carboxamide is C=CCn1c(-c2sc(NC(=O)C3Cc4ccccc4C(=O)O3)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]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is OBZBVTNPNQICKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-3-8-24-15(22-23-19(24)28)14-10(2)20-18(29-14)21-16(25)13-9-11-6-4-5-7-12(11)17(26)27-13/h3-7,13H,1,8-9H2,2H3,(H,23,28)(H,20,21,25).
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]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 42944660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).