2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

C18H20ClFN3OS2+ — CID 7511658

IUPAC2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(Cl)s1)c1nc2c(F)cccc2s1
InChIInChI=1S/C18H19ClFN3OS2/c1-3-22(4-2)10-11-23(17(24)14-8-9-15(19)25-14)18-21-16-12(20)6-5-7-13(16)26-18/h5-9H,3-4,10-11H2,1-2H3/p+1
InChIKeyFLYVWCXRTVKXAP-UHFFFAOYSA-O
MW412.96 g/mol
LogP3.72
Rot. Bonds7

About 2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 7511658) has the molecular formula C18H20ClFN3OS2+ and a molecular weight of 412.96 g/mol. Its IUPAC name is 2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
PubChem CID7511658
Molecular FormulaC18H20ClFN3OS2+
Molecular Weight412.96 g/mol
Exact Mass412.07
IUPAC Name2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(Cl)s1)c1nc2c(F)cccc2s1
InChIInChI=1S/C18H19ClFN3OS2/c1-3-22(4-2)10-11-23(17(24)14-8-9-15(19)25-14)18-21-16-12(20)6-5-7-13(16)26-18/h5-9H,3-4,10-11H2,1-2H3/p+1
InChIKeyFLYVWCXRTVKXAP-UHFFFAOYSA-O
XLogP3.72
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium with MolForge

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Related Compounds

5-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808791
5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583130
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808379
5-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 7208246
2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508037
diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511464
5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808790
diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7511662
diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511466
5-chloro-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41345533
2-(5-chlorothiophen-2-yl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44919493
5-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 18563786

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 7511658) is 2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)c1ccc(Cl)s1)c1nc2c(F)cccc2s1.
What is the InChIKey of 2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The InChIKey is FLYVWCXRTVKXAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClFN3OS2/c1-3-22(4-2)10-11-23(17(24)14-8-9-15(19)25-14)18-21-16-12(20)6-5-7-13(16)26-18/h5-9H,3-4,10-11H2,1-2H3/p+1.
What are the key properties of 2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 412.96 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).