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

C14H17N5O4S2 — CID 4695068

IUPACN-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCN(C(=O)CSc1nnnn1-c1ccc(O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N5O4S2/c1-18(11-6-7-25(22,23)9-11)13(21)8-24-14-15-16-17-19(14)10-2-4-12(20)5-3-10/h2-5,11,20H,6-9H2,1H3
InChIKeyPVBOCESJIWIOFH-UHFFFAOYSA-N
MW383.46 g/mol
LogP0.11
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (PubChem CID 4695068) 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-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
PubChem CID4695068
Molecular FormulaC14H17N5O4S2
Molecular Weight383.46 g/mol
Exact Mass383.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCN(C(=O)CSc1nnnn1-c1ccc(O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N5O4S2/c1-18(11-6-7-25(22,23)9-11)13(21)8-24-14-15-16-17-19(14)10-2-4-12(20)5-3-10/h2-5,11,20H,6-9H2,1H3
InChIKeyPVBOCESJIWIOFH-UHFFFAOYSA-N
XLogP0.11
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfonyl-1-piperidin-1-ylethanone
CID 1263400
7-[[1-(4-Hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2529882
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 25163299
N-cyclohexyl-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 753223
N-cyclohexyl-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 2097187
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 3440822
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4333602
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4563422
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16536082
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4841413
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 9509555
1-[2-(2-Fluorophenyl)-1,3-thiazolidin-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 16274997

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (CID 4695068) is N-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is CN(C(=O)CSc1nnnn1-c1ccc(O)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The InChIKey is PVBOCESJIWIOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S2/c1-18(11-6-7-25(22,23)9-11)13(21)8-24-14-15-16-17-19(14)10-2-4-12(20)5-3-10/h2-5,11,20H,6-9H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide has a molecular weight of 383.46 g/mol, XLogP of 0.11, 5 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-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 4695068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).