4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide

C16H12F2IN3O3S — CID 71621329

IUPAC4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NOCCO)c1cc2scnc2c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C16H12F2IN3O3S/c17-10-5-8(19)1-2-11(10)21-14-9(16(24)22-25-4-3-23)6-12-15(13(14)18)20-7-26-12/h1-2,5-7,21,23H,3-4H2,(H,22,24)
InChIKeyUFZJUVFSSINETF-UHFFFAOYSA-N
MW491.26 g/mol
LogP3.58
Rot. Bonds6

About 4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide

4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide (PubChem CID 71621329) has the molecular formula C16H12F2IN3O3S and a molecular weight of 491.26 g/mol. Its IUPAC name is 4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide
PubChem CID71621329
Molecular FormulaC16H12F2IN3O3S
Molecular Weight491.26 g/mol
Exact Mass490.96
IUPAC Name4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NOCCO)c1cc2scnc2c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C16H12F2IN3O3S/c17-10-5-8(19)1-2-11(10)21-14-9(16(24)22-25-4-3-23)6-12-15(13(14)18)20-7-26-12/h1-2,5-7,21,23H,3-4H2,(H,22,24)
InChIKeyUFZJUVFSSINETF-UHFFFAOYSA-N
XLogP3.58
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.26
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide (CID 71621329) is 4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide is O=C(NOCCO)c1cc2scnc2c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide?
The InChIKey is UFZJUVFSSINETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2IN3O3S/c17-10-5-8(19)1-2-11(10)21-14-9(16(24)22-25-4-3-23)6-12-15(13(14)18)20-7-26-12/h1-2,5-7,21,23H,3-4H2,(H,22,24).
What are the key properties of 4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide?
4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide has a molecular weight of 491.26 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 71621329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).