ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C23H20N2O6S — CID 5228808

IUPACethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(OCC)ccc21
InChIInChI=1S/C23H20N2O6S/c1-3-29-14-9-10-16-20(11-14)32-23(25(16)13-21(27)30-4-2)24-22(28)19-12-17(26)15-7-5-6-8-18(15)31-19/h5-12H,3-4,13H2,1-2H3/b24-23-
InChIKeyDVMYPTKXGAQAOD-VHXPQNKSSA-N
MW452.49 g/mol
LogP3.51
Rot. Bonds6

About ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 5228808) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID5228808
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Nameethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(OCC)ccc21
InChIInChI=1S/C23H20N2O6S/c1-3-29-14-9-10-16-20(11-14)32-23(25(16)13-21(27)30-4-2)24-22(28)19-12-17(26)15-7-5-6-8-18(15)31-19/h5-12H,3-4,13H2,1-2H3/b24-23-
InChIKeyDVMYPTKXGAQAOD-VHXPQNKSSA-N
XLogP3.51
TPSA100.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 5092790
ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 3410219
ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3348804
ethyl 2-[6-ethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5060854
methyl 2-[6-ethoxy-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 3634320
ethyl 2-[2-(3,5-dinitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4097253
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 5178060
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide
CID 3675927
ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148895
methyl 2-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16880052
4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide
CID 40997277
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 5228808) is ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(OCC)ccc21.
What is the InChIKey of ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DVMYPTKXGAQAOD-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-3-29-14-9-10-16-20(11-14)32-23(25(16)13-21(27)30-4-2)24-22(28)19-12-17(26)15-7-5-6-8-18(15)31-19/h5-12H,3-4,13H2,1-2H3/b24-23-.
What are the key properties of ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 452.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5228808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).