(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride

C18H17ClF2N3OS2- — CID 53347284

IUPAC(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride
SMILESCN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cc(F)cc2s1.[Cl-]
InChIInChI=1S/C18H17F2N3OS2.ClH/c1-22(2)7-8-23(16(24)6-5-13-4-3-9-25-13)18-21-17-14(20)10-12(19)11-15(17)26-18;/h3-6,9-11H,7-8H2,1-2H3;1H/p-1/b6-5+;
InChIKeyUPWRACXDBZZPNX-IPZCTEOASA-M
MW428.94 g/mol
LogP1.25
Rot. Bonds6

About (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride

(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride (PubChem CID 53347284) has the molecular formula C18H17ClF2N3OS2- and a molecular weight of 428.94 g/mol. Its IUPAC name is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride.

Molecular Properties

Compound Name(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride
PubChem CID53347284
Molecular FormulaC18H17ClF2N3OS2-
Molecular Weight428.94 g/mol
Exact Mass428.05
IUPAC Name(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride
SMILESCN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cc(F)cc2s1.[Cl-]
InChIInChI=1S/C18H17F2N3OS2.ClH/c1-22(2)7-8-23(16(24)6-5-13-4-3-9-25-13)18-21-17-14(20)10-12(19)11-15(17)26-18;/h3-6,9-11H,7-8H2,1-2H3;1H/p-1/b6-5+;
InChIKeyUPWRACXDBZZPNX-IPZCTEOASA-M
XLogP1.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 51.25
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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Related Compounds

(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7208043
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 18581827
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 30708695
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 41348722
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 7511135
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-thiophen-2-ylprop-2-enamide
CID 74768865
diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7511662
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 78494453
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7511106
(E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 24761833
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride
CID 53351309
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 78494435

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride?
The IUPAC name of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride (CID 53347284) is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride.
What is the SMILES notation for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride?
The canonical SMILES for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride is CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cc(F)cc2s1.[Cl-].
What is the InChIKey of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride?
The InChIKey is UPWRACXDBZZPNX-IPZCTEOASA-M. The full InChI is InChI=1S/C18H17F2N3OS2.ClH/c1-22(2)7-8-23(16(24)6-5-13-4-3-9-25-13)18-21-17-14(20)10-12(19)11-15(17)26-18;/h3-6,9-11H,7-8H2,1-2H3;1H/p-1/b6-5+;.
What are the key properties of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride?
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride has a molecular weight of 428.94 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride is sourced from PubChem (CID 53347284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).