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

C20H15ClN2O3S — CID 13477954

IUPACethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)sc1nc(=O)cc(-c3cccc(Cl)c3)n12
InChIInChI=1S/C20H15ClN2O3S/c1-2-26-19(25)9-12-6-7-15-17(8-12)27-20-22-18(24)11-16(23(15)20)13-4-3-5-14(21)10-13/h3-8,10-11H,2,9H2,1H3
InChIKeyBBNATDUOXHDREZ-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.34
Rot. Bonds4

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

ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate (PubChem CID 13477954) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate
PubChem CID13477954
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Nameethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)sc1nc(=O)cc(-c3cccc(Cl)c3)n12
InChIInChI=1S/C20H15ClN2O3S/c1-2-26-19(25)9-12-6-7-15-17(8-12)27-20-22-18(24)11-16(23(15)20)13-4-3-5-14(21)10-13/h3-8,10-11H,2,9H2,1H3
InChIKeyBBNATDUOXHDREZ-UHFFFAOYSA-N
XLogP4.34
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate
CID 13477958
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
4-(4-chlorophenyl)pyrimido[2,1-b][1,3]benzothiazol-2-one
CID 70494305
ethyl 2-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetate
CID 43464947
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 12603733
ethyl 2-[5-(3-chlorophenyl)-1-methylpyrazol-3-yl]oxyacetate
CID 167058272
ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate
CID 90451225
ethyl 2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]acetate
CID 90110924
2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
CID 70403304
2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
CID 70403725
ethyl 4-[[6-amino-4-(3-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 58739543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate (CID 13477954) is ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate is CCOC(=O)Cc1ccc2c(c1)sc1nc(=O)cc(-c3cccc(Cl)c3)n12.
What is the InChIKey of ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate?
The InChIKey is BBNATDUOXHDREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-2-26-19(25)9-12-6-7-15-17(8-12)27-20-22-18(24)11-16(23(15)20)13-4-3-5-14(21)10-13/h3-8,10-11H,2,9H2,1H3.
What are the key properties of ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate?
ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate has a molecular weight of 398.87 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-chlorophenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetate is sourced from PubChem (CID 13477954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).