(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate

C22H17N3O4S — CID 46343411

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)c1
InChIInChI=1S/C22H17N3O4S/c1-14-3-2-4-16(11-14)20(27)23-17-7-5-15(6-8-17)21(28)29-13-18-12-19(26)25-9-10-30-22(25)24-18/h2-12H,13H2,1H3,(H,23,27)
InChIKeyOFUAKLQSHGQTOM-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.67
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate (PubChem CID 46343411) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate
PubChem CID46343411
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)c1
InChIInChI=1S/C22H17N3O4S/c1-14-3-2-4-16(11-14)20(27)23-17-7-5-15(6-8-17)21(28)29-13-18-12-19(26)25-9-10-30-22(25)24-18/h2-12H,13H2,1H3,(H,23,27)
InChIKeyOFUAKLQSHGQTOM-UHFFFAOYSA-N
XLogP3.67
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate (CID 46343411) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate is Cc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)c1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate?
The InChIKey is OFUAKLQSHGQTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-14-3-2-4-16(11-14)20(27)23-17-7-5-15(6-8-17)21(28)29-13-18-12-19(26)25-9-10-30-22(25)24-18/h2-12H,13H2,1H3,(H,23,27).
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate has a molecular weight of 419.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 46343411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).