N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C17H14N6O2S2 — CID 3778697

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1ccc2sc(NC(=O)CSc3nnnn3-c3ccccc3)nc2c1
InChIInChI=1S/C17H14N6O2S2/c1-25-12-7-8-14-13(9-12)18-16(27-14)19-15(24)10-26-17-20-21-22-23(17)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19,24)
InChIKeyFFFRHAKETGILOI-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.01
Rot. Bonds6

About N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 3778697) has the molecular formula C17H14N6O2S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID3778697
Molecular FormulaC17H14N6O2S2
Molecular Weight398.47 g/mol
Exact Mass398.06
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1ccc2sc(NC(=O)CSc3nnnn3-c3ccccc3)nc2c1
InChIInChI=1S/C17H14N6O2S2/c1-25-12-7-8-14-13(9-12)18-16(27-14)19-15(24)10-26-17-20-21-22-23(17)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19,24)
InChIKeyFFFRHAKETGILOI-UHFFFAOYSA-N
XLogP3.01
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 655817
6-methoxy-N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086349
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1585282
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2166682
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861215
N-(3-Methoxyphenyl)-2-benzothiazolamine
CID 694151
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 644402
2-(1-Cyclohexyl-1H-tetrazol-5-ylsulfanyl)-N-(6-methoxy-benzothiazol-2-yl)-acetamide
CID 644723
2-[1-(2,5-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5-dimethyl-thiazol-2-yl)-acetamide
CID 645265
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 653438
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1035312
2-[1-(4-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 1152813

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 3778697) is N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is COc1ccc2sc(NC(=O)CSc3nnnn3-c3ccccc3)nc2c1.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is FFFRHAKETGILOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S2/c1-25-12-7-8-14-13(9-12)18-16(27-14)19-15(24)10-26-17-20-21-22-23(17)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19,24).
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 398.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 3778697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).