N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide

C18H16N3O3S2+ — CID 123545118

IUPACN-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide
SMILESCC(=O)c1csc(NC(=O)c2csc(-c3ccc4c(c3)CCO4)[n+]2C)n1
InChIInChI=1S/C18H15N3O3S2/c1-10(22)13-8-26-18(19-13)20-16(23)14-9-25-17(21(14)2)12-3-4-15-11(7-12)5-6-24-15/h3-4,7-9H,5-6H2,1-2H3/p+1
InChIKeyRLVQHPVXLDMNTD-UHFFFAOYSA-O
MW386.48 g/mol
LogP3.09
Rot. Bonds4

About N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide

N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide (PubChem CID 123545118) has the molecular formula C18H16N3O3S2+ and a molecular weight of 386.48 g/mol. Its IUPAC name is N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide.

Molecular Properties

Compound NameN-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide
PubChem CID123545118
Molecular FormulaC18H16N3O3S2+
Molecular Weight386.48 g/mol
Exact Mass386.06
IUPAC NameN-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide
SMILESCC(=O)c1csc(NC(=O)c2csc(-c3ccc4c(c3)CCO4)[n+]2C)n1
InChIInChI=1S/C18H15N3O3S2/c1-10(22)13-8-26-18(19-13)20-16(23)14-9-25-17(21(14)2)12-3-4-15-11(7-12)5-6-24-15/h3-4,7-9H,5-6H2,1-2H3/p+1
InChIKeyRLVQHPVXLDMNTD-UHFFFAOYSA-O
XLogP3.09
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide?
The IUPAC name of N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide (CID 123545118) is N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide.
What is the SMILES notation for N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide?
The canonical SMILES for N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide is CC(=O)c1csc(NC(=O)c2csc(-c3ccc4c(c3)CCO4)[n+]2C)n1.
What is the InChIKey of N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide?
The InChIKey is RLVQHPVXLDMNTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15N3O3S2/c1-10(22)13-8-26-18(19-13)20-16(23)14-9-25-17(21(14)2)12-3-4-15-11(7-12)5-6-24-15/h3-4,7-9H,5-6H2,1-2H3/p+1.
What are the key properties of N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide?
N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-1,3-thiazol-3-ium-4-carboxamide is sourced from PubChem (CID 123545118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).