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

C16H20N4O3S3 — CID 4536057

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccccc1Nc1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C16H20N4O3S3/c1-11-5-3-4-6-13(11)17-15-18-19-16(25-15)24-9-14(21)20(2)12-7-8-26(22,23)10-12/h3-6,12H,7-10H2,1-2H3,(H,17,18)
InChIKeyUPCVZHZQIZGKNU-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.33
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4536057) has the molecular formula C16H20N4O3S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID4536057
Molecular FormulaC16H20N4O3S3
Molecular Weight412.56 g/mol
Exact Mass412.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccccc1Nc1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C16H20N4O3S3/c1-11-5-3-4-6-13(11)17-15-18-19-16(25-15)24-9-14(21)20(2)12-7-8-26(22,23)10-12/h3-6,12H,7-10H2,1-2H3,(H,17,18)
InChIKeyUPCVZHZQIZGKNU-UHFFFAOYSA-N
XLogP2.33
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 4536057) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccccc1Nc1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UPCVZHZQIZGKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S3/c1-11-5-3-4-6-13(11)17-15-18-19-16(25-15)24-9-14(21)20(2)12-7-8-26(22,23)10-12/h3-6,12H,7-10H2,1-2H3,(H,17,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4536057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).