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

C18H19N3O4S — CID 3240190

IUPACbutyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1
InChIInChI=1S/C18H19N3O4S/c1-2-3-9-25-17(24)12-4-6-13(7-5-12)20-15(22)14-11-19-18-21(16(14)23)8-10-26-18/h4-7,11H,2-3,8-10H2,1H3,(H,20,22)
InChIKeyVCRWMKOXJCCNCQ-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.56
Rot. Bonds6

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

butyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate (PubChem CID 3240190) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is butyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate
PubChem CID3240190
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namebutyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1
InChIInChI=1S/C18H19N3O4S/c1-2-3-9-25-17(24)12-4-6-13(7-5-12)20-15(22)14-11-19-18-21(16(14)23)8-10-26-18/h4-7,11H,2-3,8-10H2,1H3,(H,20,22)
InChIKeyVCRWMKOXJCCNCQ-UHFFFAOYSA-N
XLogP2.56
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate (CID 3240190) is butyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1.
What is the InChIKey of butyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate?
The InChIKey is VCRWMKOXJCCNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-2-3-9-25-17(24)12-4-6-13(7-5-12)20-15(22)14-11-19-18-21(16(14)23)8-10-26-18/h4-7,11H,2-3,8-10H2,1H3,(H,20,22).
What are the key properties of butyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate?
butyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate has a molecular weight of 373.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate is sourced from PubChem (CID 3240190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).