N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide

C15H19N5O4S2 — CID 3440822

IUPACN-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H19N5O4S2/c1-19(12-7-8-26(22,23)10-12)14(21)9-25-15-16-17-18-20(15)11-3-5-13(24-2)6-4-11/h3-6,12H,7-10H2,1-2H3
InChIKeyUWSCIAWOWALTRD-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.41
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (PubChem CID 3440822) has the molecular formula C15H19N5O4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
PubChem CID3440822
Molecular FormulaC15H19N5O4S2
Molecular Weight397.48 g/mol
Exact Mass397.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H19N5O4S2/c1-19(12-7-8-26(22,23)10-12)14(21)9-25-15-16-17-18-20(15)11-3-5-13(24-2)6-4-11/h3-6,12H,7-10H2,1-2H3
InChIKeyUWSCIAWOWALTRD-UHFFFAOYSA-N
XLogP0.41
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (CID 3440822) is N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is COc1ccc(-n2nnnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The InChIKey is UWSCIAWOWALTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S2/c1-19(12-7-8-26(22,23)10-12)14(21)9-25-15-16-17-18-20(15)11-3-5-13(24-2)6-4-11/h3-6,12H,7-10H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide has a molecular weight of 397.48 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 3440822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).