(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

C23H18N2O5S — CID 71954231

IUPAC(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc2c(c1)OCCCO2)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C23H18N2O5S/c26-21-13-16(24-23-25(21)17-4-1-2-5-20(17)31-23)14-30-22(27)9-7-15-6-8-18-19(12-15)29-11-3-10-28-18/h1-2,4-9,12-13H,3,10-11,14H2
InChIKeyBCAQVGCYUZPRPM-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.83
Rot. Bonds4

About (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (PubChem CID 71954231) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
PubChem CID71954231
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc2c(c1)OCCCO2)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C23H18N2O5S/c26-21-13-16(24-23-25(21)17-4-1-2-5-20(17)31-23)14-30-22(27)9-7-15-6-8-18-19(12-15)29-11-3-10-28-18/h1-2,4-9,12-13H,3,10-11,14H2
InChIKeyBCAQVGCYUZPRPM-UHFFFAOYSA-N
XLogP3.83
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The IUPAC name of (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) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.
What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is O=C(C=Cc1ccc2c(c1)OCCCO2)OCc1cc(=O)n2c(n1)sc1ccccc12.
What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The InChIKey is BCAQVGCYUZPRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c26-21-13-16(24-23-25(21)17-4-1-2-5-20(17)31-23)14-30-22(27)9-7-15-6-8-18-19(12-15)29-11-3-10-28-18/h1-2,4-9,12-13H,3,10-11,14H2.
What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate has a molecular weight of 434.47 g/mol, XLogP of 3.83, 4 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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is sourced from PubChem (CID 71954231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).