(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate

C19H14N2O4S2 — CID 2467432

IUPAC(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C19H14N2O4S2/c22-14(16-6-3-9-26-16)7-8-18(24)25-11-12-10-17(23)21-13-4-1-2-5-15(13)27-19(21)20-12/h1-6,9-10H,7-8,11H2
InChIKeyJAUBDOZDQQEAIU-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.68
Rot. Bonds6

About (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2467432) has the molecular formula C19H14N2O4S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2467432
Molecular FormulaC19H14N2O4S2
Molecular Weight398.47 g/mol
Exact Mass398.04
IUPAC Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C19H14N2O4S2/c22-14(16-6-3-9-26-16)7-8-18(24)25-11-12-10-17(23)21-13-4-1-2-5-15(13)27-19(21)20-12/h1-6,9-10H,7-8,11H2
InChIKeyJAUBDOZDQQEAIU-UHFFFAOYSA-N
XLogP3.68
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 47009528
(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 2-(3,4-dichlorophenyl)acetate
CID 2448495
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7537217
(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-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 42922420
(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-nitrobenzoate
CID 2376027
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 24685503
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 42900956
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(thiophene-2-carbonylamino)propanoate
CID 55368991

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate (CID 2467432) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate is O=C(CCC(=O)c1cccs1)OCc1cc(=O)n2c(n1)sc1ccccc12.
What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is JAUBDOZDQQEAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S2/c22-14(16-6-3-9-26-16)7-8-18(24)25-11-12-10-17(23)21-13-4-1-2-5-15(13)27-19(21)20-12/h1-6,9-10H,7-8,11H2.
What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 398.47 g/mol, XLogP of 3.68, 6 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 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2467432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).