2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H17N5OS2 — CID 47046516

IUPAC2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-n2c(SCc3cc(=O)n4nc(C)sc4n3)nc3ccccc32)cc1
InChIInChI=1S/C21H17N5OS2/c1-13-7-9-16(10-8-13)25-18-6-4-3-5-17(18)23-20(25)28-12-15-11-19(27)26-21(22-15)29-14(2)24-26/h3-11H,12H2,1-2H3
InChIKeyUIOSLFMJWDVXRD-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.40
Rot. Bonds4

About 2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47046516) has the molecular formula C21H17N5OS2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID47046516
Molecular FormulaC21H17N5OS2
Molecular Weight419.54 g/mol
Exact Mass419.09
IUPAC Name2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-n2c(SCc3cc(=O)n4nc(C)sc4n3)nc3ccccc32)cc1
InChIInChI=1S/C21H17N5OS2/c1-13-7-9-16(10-8-13)25-18-6-4-3-5-17(18)23-20(25)28-12-15-11-19(27)26-21(22-15)29-14(2)24-26/h3-11H,12H2,1-2H3
InChIKeyUIOSLFMJWDVXRD-UHFFFAOYSA-N
XLogP4.40
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-methyl-2-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46814093
7-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55737501
7-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55768946
7-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482334
7-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20873999
2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482475
N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]acetamide
CID 20939174
1-(3-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 4565636
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7855833
2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135515063
2-methyl-7-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482363
N-(2-hydroxyphenyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 155969389

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 47046516) is 2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(-n2c(SCc3cc(=O)n4nc(C)sc4n3)nc3ccccc32)cc1.
What is the InChIKey of 2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UIOSLFMJWDVXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS2/c1-13-7-9-16(10-8-13)25-18-6-4-3-5-17(18)23-20(25)28-12-15-11-19(27)26-21(22-15)29-14(2)24-26/h3-11H,12H2,1-2H3.
What are the key properties of 2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 419.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47046516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).