N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide

C20H20FN3O3S — CID 91321951

IUPACN-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide
SMILESC=COCCONC(=O)c1ccc2sncc2c1Nc1ccc(CC)cc1F
InChIInChI=1S/C20H20FN3O3S/c1-3-13-5-7-17(16(21)11-13)23-19-14(6-8-18-15(19)12-22-28-18)20(25)24-27-10-9-26-4-2/h4-8,11-12,23H,2-3,9-10H2,1H3,(H,24,25)
InChIKeyDXKMXAVZJDUHTR-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.56
Rot. Bonds9

About N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide

N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide (PubChem CID 91321951) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide
PubChem CID91321951
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide
SMILESC=COCCONC(=O)c1ccc2sncc2c1Nc1ccc(CC)cc1F
InChIInChI=1S/C20H20FN3O3S/c1-3-13-5-7-17(16(21)11-13)23-19-14(6-8-18-15(19)12-22-28-18)20(25)24-27-10-9-26-4-2/h4-8,11-12,23H,2-3,9-10H2,1H3,(H,24,25)
InChIKeyDXKMXAVZJDUHTR-UHFFFAOYSA-N
XLogP4.56
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide
CID 86656247
N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide
CID 22025689
7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
CID 143922207
7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
CID 143922188
3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
ethane;N-(2-ethenoxyethoxy)-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxamide;molecular hydrogen
CID 143830550
4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide
CID 88913019
3,4-difluoro-2-[2-fluoro-4-(3-methoxypropyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 10216123
3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 87923083
3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504105
ethane;N-(2-ethenoxyethoxy)-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyrazine-6-carboxamide
CID 143830516
4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 143922220

Frequently Asked Questions

What is the IUPAC name of N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide?
The IUPAC name of N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide (CID 91321951) is N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide.
What is the SMILES notation for N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide?
The canonical SMILES for N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide is C=COCCONC(=O)c1ccc2sncc2c1Nc1ccc(CC)cc1F.
What is the InChIKey of N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide?
The InChIKey is DXKMXAVZJDUHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-13-5-7-17(16(21)11-13)23-19-14(6-8-18-15(19)12-22-28-18)20(25)24-27-10-9-26-4-2/h4-8,11-12,23H,2-3,9-10H2,1H3,(H,24,25).
What are the key properties of N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide?
N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide is sourced from PubChem (CID 91321951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).