methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate

C15H18N2O3S2 — CID 42929476

IUPACmethyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H18N2O3S2/c1-20-14(19)6-7-21-9-10-8-13(18)17-11-4-2-3-5-12(11)22-15(17)16-10/h8H,2-7,9H2,1H3
InChIKeyQNOIAUCOWXVEPE-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate

methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate (PubChem CID 42929476) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate
PubChem CID42929476
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Namemethyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H18N2O3S2/c1-20-14(19)6-7-21-9-10-8-13(18)17-11-4-2-3-5-12(11)22-15(17)16-10/h8H,2-7,9H2,1H3
InChIKeyQNOIAUCOWXVEPE-UHFFFAOYSA-N
XLogP2.43
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate (CID 42929476) is methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate is COC(=O)CCSCc1cc(=O)n2c3c(sc2n1)CCCC3.
What is the InChIKey of methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate?
The InChIKey is QNOIAUCOWXVEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-20-14(19)6-7-21-9-10-8-13(18)17-11-4-2-3-5-12(11)22-15(17)16-10/h8H,2-7,9H2,1H3.
What are the key properties of methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate?
methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate has a molecular weight of 338.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 42929476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).