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

C16H13N5OS3 — CID 2419749

IUPAC7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1
InChIInChI=1S/C16H13N5OS3/c1-10-4-2-3-5-12(10)18-14-19-20-16(25-14)24-9-11-8-13(22)21-6-7-23-15(21)17-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeyKDKYAPNXWNWOCB-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.95
Rot. Bonds5

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

7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2419749) has the molecular formula C16H13N5OS3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2419749
Molecular FormulaC16H13N5OS3
Molecular Weight387.52 g/mol
Exact Mass387.03
IUPAC Name7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1
InChIInChI=1S/C16H13N5OS3/c1-10-4-2-3-5-12(10)18-14-19-20-16(25-14)24-9-11-8-13(22)21-6-7-23-15(21)17-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeyKDKYAPNXWNWOCB-UHFFFAOYSA-N
XLogP3.95
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-{5-[({7-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-[3-(trifluoromethyl)phenyl]urea
CID 50802201
7-[[[1-(2-Methylphenyl)-5-tetrazolyl]thio]methyl]-5-thiazolo[3,2-a]pyrimidinone
CID 2446182
N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 3418404
7-[[[5-(2,4-Dimethylanilino)-1,3,4-thiadiazol-2-yl]thio]methyl]-5-thiazolo[3,2-a]pyrimidinone
CID 2083638
7-Methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2085823
2-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2087766
7-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2419593
7-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2449132
7-[[5-(4-Ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2581531
2-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2581900
N-{5-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-[1,3,4]thiadiazol-2-yl}-isobutyramide
CID 3220444
N-(2-((2-Ethylphenyl)amino)-2-oxoethyl)-N-methyl-2-((5-(m-tolylamino)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 15945270

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2419749) is 7-[[5-(2-methylanilino)-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-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1.
What is the InChIKey of 7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KDKYAPNXWNWOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS3/c1-10-4-2-3-5-12(10)18-14-19-20-16(25-14)24-9-11-8-13(22)21-6-7-23-15(21)17-11/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 387.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2419749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).