(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate

C19H12Cl2N2O3S — CID 2448495

IUPAC(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C19H12Cl2N2O3S/c20-13-6-5-11(7-14(13)21)8-18(25)26-10-12-9-17(24)23-15-3-1-2-4-16(15)27-19(23)22-12/h1-7,9H,8,10H2
InChIKeyPBQDIZJEHNLVNI-UHFFFAOYSA-N
MW419.29 g/mol
LogP4.50
Rot. Bonds4

About (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate (PubChem CID 2448495) has the molecular formula C19H12Cl2N2O3S and a molecular weight of 419.29 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
PubChem CID2448495
Molecular FormulaC19H12Cl2N2O3S
Molecular Weight419.29 g/mol
Exact Mass417.99
IUPAC Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C19H12Cl2N2O3S/c20-13-6-5-11(7-14(13)21)8-18(25)26-10-12-9-17(24)23-15-3-1-2-4-16(15)27-19(23)22-12/h1-7,9H,8,10H2
InChIKeyPBQDIZJEHNLVNI-UHFFFAOYSA-N
XLogP4.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)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

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate
CID 2486597
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2467432
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 4881859
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate
CID 2376027
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 42900956
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 51644957
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 71954343
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 42922420
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-chlorophenyl)acetate
CID 7750372
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 42900615
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 71954231
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4881874

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate?
The IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate (CID 2448495) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate is O=C(Cc1ccc(Cl)c(Cl)c1)OCc1cc(=O)n2c(n1)sc1ccccc12.
What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate?
The InChIKey is PBQDIZJEHNLVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O3S/c20-13-6-5-11(7-14(13)21)8-18(25)26-10-12-9-17(24)23-15-3-1-2-4-16(15)27-19(23)22-12/h1-7,9H,8,10H2.
What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate?
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate has a molecular weight of 419.29 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 2448495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).