(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride

C20H23Cl2N3OS2 — CID 24761848

IUPAC(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C20H22ClN3OS2.ClH/c1-3-23(4-2)11-12-24(19(25)10-8-16-6-5-13-26-16)20-22-17-9-7-15(21)14-18(17)27-20;/h5-10,13-14H,3-4,11-12H2,1-2H3;1H/b10-8+;
InChIKeyKSDGWWOOCRGDLP-VRTOBVRTSA-N
MW456.46 g/mol
LogP5.82
Rot. Bonds8

About (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride

(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride (PubChem CID 24761848) has the molecular formula C20H23Cl2N3OS2 and a molecular weight of 456.46 g/mol. Its IUPAC name is (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
PubChem CID24761848
Molecular FormulaC20H23Cl2N3OS2
Molecular Weight456.46 g/mol
Exact Mass455.07
IUPAC Name(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C20H22ClN3OS2.ClH/c1-3-23(4-2)11-12-24(19(25)10-8-16-6-5-13-26-16)20-22-17-9-7-15(21)14-18(17)27-20;/h5-10,13-14H,3-4,11-12H2,1-2H3;1H/b10-8+;
InChIKeyKSDGWWOOCRGDLP-VRTOBVRTSA-N
XLogP5.82
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride (CID 24761848) is (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride is CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Cl)cc2s1.Cl.
What is the InChIKey of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The InChIKey is KSDGWWOOCRGDLP-VRTOBVRTSA-N. The full InChI is InChI=1S/C20H22ClN3OS2.ClH/c1-3-23(4-2)11-12-24(19(25)10-8-16-6-5-13-26-16)20-22-17-9-7-15(21)14-18(17)27-20;/h5-10,13-14H,3-4,11-12H2,1-2H3;1H/b10-8+;.
What are the key properties of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride?
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride has a molecular weight of 456.46 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 24761848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).