7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H14N4O2S2 — CID 7225640

IUPAC7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc2nc(SCc3cc(=O)n4c(C)csc4n3)[nH]c2c1
InChIInChI=1S/C16H14N4O2S2/c1-9-7-24-16-17-10(5-14(21)20(9)16)8-23-15-18-12-4-3-11(22-2)6-13(12)19-15/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyWTLSVNDHSARRMI-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.24
Rot. Bonds4

About 7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 7225640) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID7225640
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc2nc(SCc3cc(=O)n4c(C)csc4n3)[nH]c2c1
InChIInChI=1S/C16H14N4O2S2/c1-9-7-24-16-17-10(5-14(21)20(9)16)8-23-15-18-12-4-3-11(22-2)6-13(12)19-15/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyWTLSVNDHSARRMI-UHFFFAOYSA-N
XLogP3.24
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38866722
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 41023729
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63639169
7-[(4-tert-butylphenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42988467
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315
7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42986409
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 7846826
7-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42951128
5-chloro-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylpyridin-4-amine
CID 19791166
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025

Frequently Asked Questions

What is the IUPAC name of 7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 7225640) is 7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccc2nc(SCc3cc(=O)n4c(C)csc4n3)[nH]c2c1.
What is the InChIKey of 7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WTLSVNDHSARRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c1-9-7-24-16-17-10(5-14(21)20(9)16)8-23-15-18-12-4-3-11(22-2)6-13(12)19-15/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 358.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 7225640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).