ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate

C18H20N2O3S — CID 13477958

IUPACethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate
SMILESCCCCc1cc(=O)nc2sc3cc(CC(=O)OCC)ccc3n12
InChIInChI=1S/C18H20N2O3S/c1-3-5-6-13-11-16(21)19-18-20(13)14-8-7-12(9-15(14)24-18)10-17(22)23-4-2/h7-9,11H,3-6,10H2,1-2H3
InChIKeyZIKFSKVZQSSFIK-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.36
Rot. Bonds6

About ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate

ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate (PubChem CID 13477958) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate
PubChem CID13477958
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nameethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate
SMILESCCCCc1cc(=O)nc2sc3cc(CC(=O)OCC)ccc3n12
InChIInChI=1S/C18H20N2O3S/c1-3-5-6-13-11-16(21)19-18-20(13)14-8-7-12(9-15(14)24-18)10-17(22)23-4-2/h7-9,11H,3-6,10H2,1-2H3
InChIKeyZIKFSKVZQSSFIK-UHFFFAOYSA-N
XLogP3.36
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate
CID 13477954
N,N-dimethyl-2-(2-oxo-4-phenylpyrimido[2,1-b][1,3]benzothiazol-8-yl)acetamide
CID 13477984
2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
CID 70403304
ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate
CID 126714020
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
ethyl 2-(4-butoxy-3-methylphenyl)acetate
CID 154174708
ethyl 2-isoquinolin-6-ylacetate
CID 53408596
ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate
CID 174585118
2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
CID 70403725
ethyl 2-(2-methoxyquinolin-6-yl)acetate
CID 21498743
ethyl 2-(2-methylindazol-5-yl)acetate
CID 155343728
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 2448495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate?
The IUPAC name of ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate (CID 13477958) is ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate.
What is the SMILES notation for ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate?
The canonical SMILES for ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate is CCCCc1cc(=O)nc2sc3cc(CC(=O)OCC)ccc3n12.
What is the InChIKey of ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate?
The InChIKey is ZIKFSKVZQSSFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-5-6-13-11-16(21)19-18-20(13)14-8-7-12(9-15(14)24-18)10-17(22)23-4-2/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate?
ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate has a molecular weight of 344.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate is sourced from PubChem (CID 13477958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).