(2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone

C18H22F2N2O6S — CID 146326202

IUPAC(2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone
SMILESCC(CO)C(O)C(O)C(O)C(O)CNc1ncc(C(=O)c2ccc(F)cc2F)s1
InChIInChI=1S/C18H22F2N2O6S/c1-8(7-23)14(25)17(28)16(27)12(24)5-21-18-22-6-13(29-18)15(26)10-3-2-9(19)4-11(10)20/h2-4,6,8,12,14,16-17,23-25,27-28H,5,7H2,1H3,(H,21,22)
InChIKeyZDLMOSMBTFNBAB-UHFFFAOYSA-N
MW432.45 g/mol
LogP0.14
Rot. Bonds10

About (2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone

(2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone (PubChem CID 146326202) has the molecular formula C18H22F2N2O6S and a molecular weight of 432.45 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone
PubChem CID146326202
Molecular FormulaC18H22F2N2O6S
Molecular Weight432.45 g/mol
Exact Mass432.12
IUPAC Name(2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone
SMILESCC(CO)C(O)C(O)C(O)C(O)CNc1ncc(C(=O)c2ccc(F)cc2F)s1
InChIInChI=1S/C18H22F2N2O6S/c1-8(7-23)14(25)17(28)16(27)12(24)5-21-18-22-6-13(29-18)15(26)10-3-2-9(19)4-11(10)20/h2-4,6,8,12,14,16-17,23-25,27-28H,5,7H2,1H3,(H,21,22)
InChIKeyZDLMOSMBTFNBAB-UHFFFAOYSA-N
XLogP0.14
TPSA143.14 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone (CID 146326202) is (2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone is CC(CO)C(O)C(O)C(O)C(O)CNc1ncc(C(=O)c2ccc(F)cc2F)s1.
What is the InChIKey of (2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone?
The InChIKey is ZDLMOSMBTFNBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O6S/c1-8(7-23)14(25)17(28)16(27)12(24)5-21-18-22-6-13(29-18)15(26)10-3-2-9(19)4-11(10)20/h2-4,6,8,12,14,16-17,23-25,27-28H,5,7H2,1H3,(H,21,22).
What are the key properties of (2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone?
(2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone has a molecular weight of 432.45 g/mol, XLogP of 0.14, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[2-[(2,3,4,5,7-pentahydroxy-6-methylheptyl)amino]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 146326202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).