(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide

C20H14N2O4S — CID 108805857

IUPAC(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCOc1ccc2nc(NC(=O)/C=C/c3coc4ccccc4c3=O)sc2c1
InChIInChI=1S/C20H14N2O4S/c1-25-13-7-8-15-17(10-13)27-20(21-15)22-18(23)9-6-12-11-26-16-5-3-2-4-14(16)19(12)24/h2-11H,1H3,(H,21,22,23)/b9-6+
InChIKeyMZQDBBJPNAOFMV-RMKNXTFCSA-N
MW378.41 g/mol
LogP4.06
Rot. Bonds4

About (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108805857) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
PubChem CID108805857
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCOc1ccc2nc(NC(=O)/C=C/c3coc4ccccc4c3=O)sc2c1
InChIInChI=1S/C20H14N2O4S/c1-25-13-7-8-15-17(10-13)27-20(21-15)22-18(23)9-6-12-11-26-16-5-3-2-4-14(16)19(12)24/h2-11H,1H3,(H,21,22,23)/b9-6+
InChIKeyMZQDBBJPNAOFMV-RMKNXTFCSA-N
XLogP4.06
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739232
N,N,4-trimethyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
CID 108805886
benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
CID 108794153
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108742529
3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44946239
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-oxochromene-3-carboxamide
CID 4138821
4-oxo-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)chromene-3-carboxamide
CID 7202907
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108805857) is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide is COc1ccc2nc(NC(=O)/C=C/c3coc4ccccc4c3=O)sc2c1.
What is the InChIKey of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is MZQDBBJPNAOFMV-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H14N2O4S/c1-25-13-7-8-15-17(10-13)27-20(21-15)22-18(23)9-6-12-11-26-16-5-3-2-4-14(16)19(12)24/h2-11H,1H3,(H,21,22,23)/b9-6+.
What are the key properties of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 378.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108805857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).