N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H22N4O4S3 — CID 5145942

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(Nc2ccc(OC)cc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O4S3/c1-3-21(13-8-9-28(23,24)11-13)15(22)10-26-17-20-19-16(27-17)18-12-4-6-14(25-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyVLGBTEHOGYVBEC-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.42
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 5145942) has the molecular formula C17H22N4O4S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID5145942
Molecular FormulaC17H22N4O4S3
Molecular Weight442.59 g/mol
Exact Mass442.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(Nc2ccc(OC)cc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O4S3/c1-3-21(13-8-9-28(23,24)11-13)15(22)10-26-17-20-19-16(27-17)18-12-4-6-14(25-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyVLGBTEHOGYVBEC-UHFFFAOYSA-N
XLogP2.42
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.42
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)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 5145942) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCN(C(=O)CSc1nnc(Nc2ccc(OC)cc2)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is VLGBTEHOGYVBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S3/c1-3-21(13-8-9-28(23,24)11-13)15(22)10-26-17-20-19-16(27-17)18-12-4-6-14(25-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 442.59 g/mol, XLogP of 2.42, 8 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)-N-ethyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5145942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).