N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide

C18H16N6OS2 — CID 166194476

IUPACN-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
SMILESCc1nc(NC(=O)c2ccc(-n3cccc3)cc2)sc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C18H16N6OS2/c1-11-14(15-21-22-18(26)23(15)2)27-17(19-11)20-16(25)12-5-7-13(8-6-12)24-9-3-4-10-24/h3-10H,1-2H3,(H,22,26)(H,19,20,25)
InChIKeyVIKAJPSZFCFTRG-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.95
Rot. Bonds4

About N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide

N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide (PubChem CID 166194476) has the molecular formula C18H16N6OS2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
PubChem CID166194476
Molecular FormulaC18H16N6OS2
Molecular Weight396.50 g/mol
Exact Mass396.08
IUPAC NameN-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
SMILESCc1nc(NC(=O)c2ccc(-n3cccc3)cc2)sc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C18H16N6OS2/c1-11-14(15-21-22-18(26)23(15)2)27-17(19-11)20-16(25)12-5-7-13(8-6-12)24-9-3-4-10-24/h3-10H,1-2H3,(H,22,26)(H,19,20,25)
InChIKeyVIKAJPSZFCFTRG-UHFFFAOYSA-N
XLogP3.95
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide (CID 166194476) is N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide is Cc1nc(NC(=O)c2ccc(-n3cccc3)cc2)sc1-c1n[nH]c(=S)n1C.
What is the InChIKey of N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide?
The InChIKey is VIKAJPSZFCFTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS2/c1-11-14(15-21-22-18(26)23(15)2)27-17(19-11)20-16(25)12-5-7-13(8-6-12)24-9-3-4-10-24/h3-10H,1-2H3,(H,22,26)(H,19,20,25).
What are the key properties of N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide?
N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide has a molecular weight of 396.50 g/mol, XLogP of 3.95, 4 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-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 166194476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).