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

C23H18N4O2S2 — CID 5028308

IUPAC7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(Cn2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H18N4O2S2/c1-15-6-8-16(9-7-15)13-27-21(29)18-4-2-3-5-19(18)25-23(27)31-14-17-12-20(28)26-10-11-30-22(26)24-17/h2-12H,13-14H2,1H3
InChIKeyGHSSCKQRDGCWES-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.11
Rot. Bonds5

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

7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 5028308) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID5028308
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC Name7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(Cn2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H18N4O2S2/c1-15-6-8-16(9-7-15)13-27-21(29)18-4-2-3-5-19(18)25-23(27)31-14-17-12-20(28)26-10-11-30-22(26)24-17/h2-12H,13-14H2,1H3
InChIKeyGHSSCKQRDGCWES-UHFFFAOYSA-N
XLogP4.11
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 5028308) is 7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(Cn2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GHSSCKQRDGCWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-15-6-8-16(9-7-15)13-27-21(29)18-4-2-3-5-19(18)25-23(27)31-14-17-12-20(28)26-10-11-30-22(26)24-17/h2-12H,13-14H2,1H3.
What are the key properties of 7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 446.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 5028308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).