N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C19H17N5O3S2 — CID 35993490

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C19H17N5O3S2/c1-26-12-5-3-11(4-6-12)17-22-23-19(28)24(17)10-16(25)21-18-20-14-8-7-13(27-2)9-15(14)29-18/h3-9H,10H2,1-2H3,(H,23,28)(H,20,21,25)
InChIKeyBDRNGMYBBHCRDT-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.87
Rot. Bonds6

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 35993490) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID35993490
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C19H17N5O3S2/c1-26-12-5-3-11(4-6-12)17-22-23-19(28)24(17)10-16(25)21-18-20-14-8-7-13(27-2)9-15(14)29-18/h3-9H,10H2,1-2H3,(H,23,28)(H,20,21,25)
InChIKeyBDRNGMYBBHCRDT-UHFFFAOYSA-N
XLogP3.87
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 19173855
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-[3-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]benzamide
CID 55868164
N-[4-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]-2-methylpropanamide
CID 42122752
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
N-benzhydryl-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18104753
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 37037931
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050342
2-[4-(3-bromophenyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 54412217
N-[4-(2-methoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42011645
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 30859793

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 35993490) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is BDRNGMYBBHCRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-26-12-5-3-11(4-6-12)17-22-23-19(28)24(17)10-16(25)21-18-20-14-8-7-13(27-2)9-15(14)29-18/h3-9H,10H2,1-2H3,(H,23,28)(H,20,21,25).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 427.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 35993490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).