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

C14H17N5O4S2 — CID 4563422

IUPACN-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17N5O4S2/c1-23-12-4-2-11(3-5-12)19-14(16-17-18-19)24-8-13(20)15-10-6-7-25(21,22)9-10/h2-5,10H,6-9H2,1H3,(H,15,20)
InChIKeyKPWGLGRMYSLEAK-UHFFFAOYSA-N
MW383.46 g/mol
LogP0.07
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 4563422) has the molecular formula C14H17N5O4S2 and a molecular weight of 383.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID4563422
Molecular FormulaC14H17N5O4S2
Molecular Weight383.46 g/mol
Exact Mass383.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17N5O4S2/c1-23-12-4-2-11(3-5-12)19-14(16-17-18-19)24-8-13(20)15-10-6-7-25(21,22)9-10/h2-5,10H,6-9H2,1H3,(H,15,20)
InChIKeyKPWGLGRMYSLEAK-UHFFFAOYSA-N
XLogP0.07
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 50.07
H-Bond Donors ≤ 51
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]sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 4563422) is N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(-n2nnnc2SCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is KPWGLGRMYSLEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S2/c1-23-12-4-2-11(3-5-12)19-14(16-17-18-19)24-8-13(20)15-10-6-7-25(21,22)9-10/h2-5,10H,6-9H2,1H3,(H,15,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 383.46 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 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]sulfanylacetamide is sourced from PubChem (CID 4563422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).