[4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C17H16N2O4S — CID 71935789

IUPAC[4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESO=C(Oc1ccc(OCC2CC2)cc1)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C17H16N2O4S/c20-15-14(9-18-17-19(15)7-8-24-17)16(21)23-13-5-3-12(4-6-13)22-10-11-1-2-11/h3-6,9,11H,1-2,7-8,10H2
InChIKeyADVQTLXHHLOQAE-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.36
Rot. Bonds5

About [4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

[4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 71935789) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is [4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID71935789
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESO=C(Oc1ccc(OCC2CC2)cc1)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C17H16N2O4S/c20-15-14(9-18-17-19(15)7-8-24-17)16(21)23-13-5-3-12(4-6-13)22-10-11-1-2-11/h3-6,9,11H,1-2,7-8,10H2
InChIKeyADVQTLXHHLOQAE-UHFFFAOYSA-N
XLogP2.36
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of [4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 71935789) is [4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for [4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is O=C(Oc1ccc(OCC2CC2)cc1)c1cnc2n(c1=O)CCS2.
What is the InChIKey of [4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ADVQTLXHHLOQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-15-14(9-18-17-19(15)7-8-24-17)16(21)23-13-5-3-12(4-6-13)22-10-11-1-2-11/h3-6,9,11H,1-2,7-8,10H2.
What are the key properties of [4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
[4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethoxy)phenyl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 71935789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).