ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate

C22H16N2O5S — CID 108739232

IUPACethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)/C=C/c3coc4ccccc4c3=O)sc2c1
InChIInChI=1S/C22H16N2O5S/c1-2-28-21(27)13-7-9-16-18(11-13)30-22(23-16)24-19(25)10-8-14-12-29-17-6-4-3-5-15(17)20(14)26/h3-12H,2H2,1H3,(H,23,24,25)/b10-8+
InChIKeyHSOOJYWEBMCSJV-CSKARUKUSA-N
MW420.45 g/mol
LogP4.23
Rot. Bonds5

About ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108739232) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108739232
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Nameethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)/C=C/c3coc4ccccc4c3=O)sc2c1
InChIInChI=1S/C22H16N2O5S/c1-2-28-21(27)13-7-9-16-18(11-13)30-22(23-16)24-19(25)10-8-14-12-29-17-6-4-3-5-15(17)20(14)26/h3-12H,2H2,1H3,(H,23,24,25)/b10-8+
InChIKeyHSOOJYWEBMCSJV-CSKARUKUSA-N
XLogP4.23
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805857
benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
CID 108794153
N,N,4-trimethyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
CID 108805886
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3378109
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 108739232) is ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)/C=C/c3coc4ccccc4c3=O)sc2c1.
What is the InChIKey of ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is HSOOJYWEBMCSJV-CSKARUKUSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-2-28-21(27)13-7-9-16-18(11-13)30-22(23-16)24-19(25)10-8-14-12-29-17-6-4-3-5-15(17)20(14)26/h3-12H,2H2,1H3,(H,23,24,25)/b10-8+.
What are the key properties of ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108739232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).