[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid

C18H15FN2O6S3 — CID 130344795

IUPAC[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid
SMILESCS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2cnc(CNC(=O)O)s2)c1
InChIInChI=1S/C18H15FN2O6S3/c1-29(24,25)14-6-12(11-2-4-13(19)5-3-11)7-15(8-14)30(26,27)17-10-20-16(28-17)9-21-18(22)23/h2-8,10,21H,9H2,1H3,(H,22,23)
InChIKeyYGDXKNUBPUFLLA-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.95
Rot. Bonds6

About [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid

[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid (PubChem CID 130344795) has the molecular formula C18H15FN2O6S3 and a molecular weight of 470.53 g/mol. Its IUPAC name is [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid
PubChem CID130344795
Molecular FormulaC18H15FN2O6S3
Molecular Weight470.53 g/mol
Exact Mass470.01
IUPAC Name[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid
SMILESCS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2cnc(CNC(=O)O)s2)c1
InChIInChI=1S/C18H15FN2O6S3/c1-29(24,25)14-6-12(11-2-4-13(19)5-3-11)7-15(8-14)30(26,27)17-10-20-16(28-17)9-21-18(22)23/h2-8,10,21H,9H2,1H3,(H,22,23)
InChIKeyYGDXKNUBPUFLLA-UHFFFAOYSA-N
XLogP2.95
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[3-Methylsulfonyl-5-[4-(trifluoromethyl)phenyl]phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130344969
[5-[3-(4-Methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130344977
[5-(3-Ethyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130345060
[5-[3-(4-Methylphenyl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130345145
[5-[3-(4-Fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130345152
[5-(3-Methylsulfonyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130345178
[5-(3-Phenyl-5-propan-2-ylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130345306
[5-(3-Tert-butyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130345397
[5-(3-Phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130358066
[5-(3-Methylsulfonyl-5-phenylphenyl)sulfanyl-1,3-thiazol-2-yl]methanamine
CID 155515256
[5-(3-Methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine
CID 155515261
US10807974, Example 134
CID 130344907

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid?
The IUPAC name of [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid (CID 130344795) is [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid is CS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2cnc(CNC(=O)O)s2)c1.
What is the InChIKey of [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid?
The InChIKey is YGDXKNUBPUFLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O6S3/c1-29(24,25)14-6-12(11-2-4-13(19)5-3-11)7-15(8-14)30(26,27)17-10-20-16(28-17)9-21-18(22)23/h2-8,10,21H,9H2,1H3,(H,22,23).
What are the key properties of [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid?
[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid has a molecular weight of 470.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).