N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

C18H23F2N3O7S3 — CID 91227209

IUPACN-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
SMILESCSCCC(O)C(O)C(O)(NC(=O)c1csc(NS(C)(=O)=O)n1)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C18H23F2N3O7S3/c1-31-4-3-13(24)15(26)18(28,14(25)9-5-10(19)7-11(20)6-9)22-16(27)12-8-32-17(21-12)23-33(2,29)30/h5-8,13-15,24-26,28H,3-4H2,1-2H3,(H,21,23)(H,22,27)
InChIKeyIQPRNDVGJVBHNJ-UHFFFAOYSA-N
MW527.59 g/mol
LogP0.42
Rot. Bonds11

About N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (PubChem CID 91227209) has the molecular formula C18H23F2N3O7S3 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
PubChem CID91227209
Molecular FormulaC18H23F2N3O7S3
Molecular Weight527.59 g/mol
Exact Mass527.07
IUPAC NameN-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
SMILESCSCCC(O)C(O)C(O)(NC(=O)c1csc(NS(C)(=O)=O)n1)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C18H23F2N3O7S3/c1-31-4-3-13(24)15(26)18(28,14(25)9-5-10(19)7-11(20)6-9)22-16(27)12-8-32-17(21-12)23-33(2,29)30/h5-8,13-15,24-26,28H,3-4H2,1-2H3,(H,21,23)(H,22,27)
InChIKeyIQPRNDVGJVBHNJ-UHFFFAOYSA-N
XLogP0.42
TPSA169.08 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (CID 91227209) is N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is CSCCC(O)C(O)C(O)(NC(=O)c1csc(NS(C)(=O)=O)n1)C(O)c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The InChIKey is IQPRNDVGJVBHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O7S3/c1-31-4-3-13(24)15(26)18(28,14(25)9-5-10(19)7-11(20)6-9)22-16(27)12-8-32-17(21-12)23-33(2,29)30/h5-8,13-15,24-26,28H,3-4H2,1-2H3,(H,21,23)(H,22,27).
What are the key properties of N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 0.42, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-1,2,3,4-tetrahydroxy-6-methylsulfanylhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91227209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).