methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate

C15H13N3O4S — CID 5180653

IUPACmethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1
InChIInChI=1S/C15H13N3O4S/c1-22-14(21)9-2-4-10(5-3-9)17-12(19)11-8-16-15-18(13(11)20)6-7-23-15/h2-5,8H,6-7H2,1H3,(H,17,19)
InChIKeyLXSMBELDPBEZLR-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.39
Rot. Bonds3

About methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate

methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate (PubChem CID 5180653) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate
PubChem CID5180653
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Namemethyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1
InChIInChI=1S/C15H13N3O4S/c1-22-14(21)9-2-4-10(5-3-9)17-12(19)11-8-16-15-18(13(11)20)6-7-23-15/h2-5,8H,6-7H2,1H3,(H,17,19)
InChIKeyLXSMBELDPBEZLR-UHFFFAOYSA-N
XLogP1.39
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate (CID 5180653) is methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1.
What is the InChIKey of methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate?
The InChIKey is LXSMBELDPBEZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-22-14(21)9-2-4-10(5-3-9)17-12(19)11-8-16-15-18(13(11)20)6-7-23-15/h2-5,8H,6-7H2,1H3,(H,17,19).
What are the key properties of methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate?
methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate has a molecular weight of 331.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate is sourced from PubChem (CID 5180653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).