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

C17H12N2O3S2 — CID 2486597

IUPAC(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C17H12N2O3S2/c20-15-8-12(9-22-16(21)7-11-5-6-23-10-11)18-17-19(15)13-3-1-2-4-14(13)24-17/h1-6,8,10H,7,9H2
InChIKeyXKWSTRSOQPXETQ-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.26
Rot. Bonds4

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

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate (PubChem CID 2486597) has the molecular formula C17H12N2O3S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate
PubChem CID2486597
Molecular FormulaC17H12N2O3S2
Molecular Weight356.43 g/mol
Exact Mass356.03
IUPAC Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C17H12N2O3S2/c20-15-8-12(9-22-16(21)7-11-5-6-23-10-11)18-17-19(15)13-3-1-2-4-14(13)24-17/h1-6,8,10H,7,9H2
InChIKeyXKWSTRSOQPXETQ-UHFFFAOYSA-N
XLogP3.26
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 2448495
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2467432
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-thiophen-3-ylacetate
CID 3903214
(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-nitrobenzoate
CID 2376027
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 42900956
(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-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 42922420
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 42900615
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-thiophen-3-ylpropanoate
CID 47007872
(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 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 71954231

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate?
The IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate (CID 2486597) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate.
What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate?
The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate is O=C(Cc1ccsc1)OCc1cc(=O)n2c(n1)sc1ccccc12.
What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate?
The InChIKey is XKWSTRSOQPXETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S2/c20-15-8-12(9-22-16(21)7-11-5-6-23-10-11)18-17-19(15)13-3-1-2-4-14(13)24-17/h1-6,8,10H,7,9H2.
What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate?
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate has a molecular weight of 356.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate is sourced from PubChem (CID 2486597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).