(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate

C25H20N2O5S — CID 42922420

IUPAC(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
SMILESCc1ccc2c(C)c(CCC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)c(=O)oc2c1
InChIInChI=1S/C25H20N2O5S/c1-14-7-8-17-15(2)18(24(30)32-20(17)11-14)9-10-23(29)31-13-16-12-22(28)27-19-5-3-4-6-21(19)33-25(27)26-16/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeySKZGMBUATGJIKY-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.31
Rot. Bonds5

About (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate (PubChem CID 42922420) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
PubChem CID42922420
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
SMILESCc1ccc2c(C)c(CCC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)c(=O)oc2c1
InChIInChI=1S/C25H20N2O5S/c1-14-7-8-17-15(2)18(24(30)32-20(17)11-14)9-10-23(29)31-13-16-12-22(28)27-19-5-3-4-6-21(19)33-25(27)26-16/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeySKZGMBUATGJIKY-UHFFFAOYSA-N
XLogP4.31
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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-thiophen-3-ylacetate
CID 2486597
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4881874
(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 2-(3,4-dichlorophenyl)acetate
CID 2448495
[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 27616910
(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 (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 42900615
ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42922428
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate
CID 2376027
(5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 34808901
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 24524842

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate (CID 42922420) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate is Cc1ccc2c(C)c(CCC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)c(=O)oc2c1.
What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
The InChIKey is SKZGMBUATGJIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-14-7-8-17-15(2)18(24(30)32-20(17)11-14)9-10-23(29)31-13-16-12-22(28)27-19-5-3-4-6-21(19)33-25(27)26-16/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate has a molecular weight of 460.51 g/mol, XLogP of 4.31, 5 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-(4,7-dimethyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 42922420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).