3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C19H16N2O3S2 — CID 7998722

IUPAC3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc2c(CSCc3cc(=O)n4c(C)csc4n3)cc(=O)oc2c1
InChIInChI=1S/C19H16N2O3S2/c1-11-3-4-15-13(6-18(23)24-16(15)5-11)9-25-10-14-7-17(22)21-12(2)8-26-19(21)20-14/h3-8H,9-10H2,1-2H3
InChIKeyNYMKOHREOSYDAD-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.91
Rot. Bonds4

About 3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 7998722) has the molecular formula C19H16N2O3S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID7998722
Molecular FormulaC19H16N2O3S2
Molecular Weight384.48 g/mol
Exact Mass384.06
IUPAC Name3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc2c(CSCc3cc(=O)n4c(C)csc4n3)cc(=O)oc2c1
InChIInChI=1S/C19H16N2O3S2/c1-11-3-4-15-13(6-18(23)24-16(15)5-11)9-25-10-14-7-17(22)21-12(2)8-26-19(21)20-14/h3-8H,9-10H2,1-2H3
InChIKeyNYMKOHREOSYDAD-UHFFFAOYSA-N
XLogP3.91
TPSA64.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 7998722) is 3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccc2c(CSCc3cc(=O)n4c(C)csc4n3)cc(=O)oc2c1.
What is the InChIKey of 3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NYMKOHREOSYDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S2/c1-11-3-4-15-13(6-18(23)24-16(15)5-11)9-25-10-14-7-17(22)21-12(2)8-26-19(21)20-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 384.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 7998722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).