7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H13N5O2S3 — CID 2100312

IUPAC7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1
InChIInChI=1S/C16H13N5O2S3/c1-23-12-5-3-2-4-11(12)18-14-19-20-16(26-14)25-9-10-8-13(22)21-6-7-24-15(21)17-10/h2-8H,9H2,1H3,(H,18,19)
InChIKeyJWZJYZBSAXFEFM-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.65
Rot. Bonds6

About 7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2100312) has the molecular formula C16H13N5O2S3 and a molecular weight of 403.51 g/mol. Its IUPAC name is 7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2100312
Molecular FormulaC16H13N5O2S3
Molecular Weight403.51 g/mol
Exact Mass403.02
IUPAC Name7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1
InChIInChI=1S/C16H13N5O2S3/c1-23-12-5-3-2-4-11(12)18-14-19-20-16(26-14)25-9-10-8-13(22)21-6-7-24-15(21)17-10/h2-8H,9H2,1H3,(H,18,19)
InChIKeyJWZJYZBSAXFEFM-UHFFFAOYSA-N
XLogP3.65
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(2-Methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 1965168
Cyclopropanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 647958
2-Ethyl-N-(5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-butyramide
CID 652121
Cyclobutanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 655694
2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2090625
7-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2420449
4-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2611413
1-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]-2-pyrrolidinone
CID 2611539
2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2617545
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3220474
N-cyclopropyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16277998
1-(2,5-Dimethoxyphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802215

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2100312) is 7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1.
What is the InChIKey of 7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JWZJYZBSAXFEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S3/c1-23-12-5-3-2-4-11(12)18-14-19-20-16(26-14)25-9-10-8-13(22)21-6-7-24-15(21)17-10/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 403.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2100312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).