(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

C23H19ClN2O5S — CID 71954343

IUPAC(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(C=CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc(Cl)c1OC
InChIInChI=1S/C23H19ClN2O5S/c1-3-30-18-11-14(10-16(24)22(18)29-2)8-9-21(28)31-13-15-12-20(27)26-17-6-4-5-7-19(17)32-23(26)25-15/h4-12H,3,13H2,1-2H3
InChIKeyDZNNOPDBGRJKKO-UHFFFAOYSA-N
MW470.93 g/mol
LogP4.73
Rot. Bonds7

About (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 71954343) has the molecular formula C23H19ClN2O5S and a molecular weight of 470.93 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID71954343
Molecular FormulaC23H19ClN2O5S
Molecular Weight470.93 g/mol
Exact Mass470.07
IUPAC Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(C=CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc(Cl)c1OC
InChIInChI=1S/C23H19ClN2O5S/c1-3-30-18-11-14(10-16(24)22(18)29-2)8-9-21(28)31-13-15-12-20(27)26-17-6-4-5-7-19(17)32-23(26)25-15/h4-12H,3,13H2,1-2H3
InChIKeyDZNNOPDBGRJKKO-UHFFFAOYSA-N
XLogP4.73
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 42900615
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 46805271
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 42900956
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
(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
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7042530
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 2448495
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42918400
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498487
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254552

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 71954343) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(C=CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc(Cl)c1OC.
What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is DZNNOPDBGRJKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S/c1-3-30-18-11-14(10-16(24)22(18)29-2)8-9-21(28)31-13-15-12-20(27)26-17-6-4-5-7-19(17)32-23(26)25-15/h4-12H,3,13H2,1-2H3.
What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 470.93 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71954343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).