N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide

C18H15FIN3O3S — CID 86656247

IUPACN-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide
SMILESC=COCCONC(=O)c1ccc2sncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C18H15FIN3O3S/c1-2-25-7-8-26-23-18(24)12-4-6-16-13(10-21-27-16)17(12)22-15-5-3-11(20)9-14(15)19/h2-6,9-10,22H,1,7-8H2,(H,23,24)
InChIKeyNHESFFFPRSVOHM-UHFFFAOYSA-N
MW499.31 g/mol
LogP4.61
Rot. Bonds8

About N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide

N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide (PubChem CID 86656247) has the molecular formula C18H15FIN3O3S and a molecular weight of 499.31 g/mol. Its IUPAC name is N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide
PubChem CID86656247
Molecular FormulaC18H15FIN3O3S
Molecular Weight499.31 g/mol
Exact Mass498.99
IUPAC NameN-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide
SMILESC=COCCONC(=O)c1ccc2sncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C18H15FIN3O3S/c1-2-25-7-8-26-23-18(24)12-4-6-16-13(10-21-27-16)17(12)22-15-5-3-11(20)9-14(15)19/h2-6,9-10,22H,1,7-8H2,(H,23,24)
InChIKeyNHESFFFPRSVOHM-UHFFFAOYSA-N
XLogP4.61
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 54.61
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide
CID 91321951
N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide
CID 22025689
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 44603081
N-(2-ethenoxyethoxy)-6-(2-fluoro-4-iodoanilino)-5-methyl-4-oxothieno[3,2-c]pyridine-7-carboxamide
CID 86671098
N-(2-ethenoxyethoxy)-6-(2-fluoro-4-iodoanilino)-3,5-dimethyl-4-oxo-[1,2]oxazolo[4,5-c]pyridine-7-carboxamide
CID 87427349
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide
CID 59348016
N-(cyclopropylmethoxy)-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide
CID 44603204
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide
CID 88913019
3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide
CID 59703868
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957

Frequently Asked Questions

What is the IUPAC name of N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide?
The IUPAC name of N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide (CID 86656247) is N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide.
What is the SMILES notation for N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide?
The canonical SMILES for N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide is C=COCCONC(=O)c1ccc2sncc2c1Nc1ccc(I)cc1F.
What is the InChIKey of N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide?
The InChIKey is NHESFFFPRSVOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FIN3O3S/c1-2-25-7-8-26-23-18(24)12-4-6-16-13(10-21-27-16)17(12)22-15-5-3-11(20)9-14(15)19/h2-6,9-10,22H,1,7-8H2,(H,23,24).
What are the key properties of N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide?
N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide has a molecular weight of 499.31 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide is sourced from PubChem (CID 86656247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).