[3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid

C15H15FN2O4S2 — CID 174215789

IUPAC[3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid
SMILESCc1ncc(-c2cccc(S(=O)(=O)CC(=CF)CNC(=O)O)c2)s1
InChIInChI=1S/C15H15FN2O4S2/c1-10-17-8-14(23-10)12-3-2-4-13(5-12)24(21,22)9-11(6-16)7-18-15(19)20/h2-6,8,18H,7,9H2,1H3,(H,19,20)
InChIKeyCAQNXAHFMFEZMV-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.01
Rot. Bonds6

About [3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid

[3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid (PubChem CID 174215789) has the molecular formula C15H15FN2O4S2 and a molecular weight of 370.43 g/mol. Its IUPAC name is [3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid
PubChem CID174215789
Molecular FormulaC15H15FN2O4S2
Molecular Weight370.43 g/mol
Exact Mass370.05
IUPAC Name[3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid
SMILESCc1ncc(-c2cccc(S(=O)(=O)CC(=CF)CNC(=O)O)c2)s1
InChIInChI=1S/C15H15FN2O4S2/c1-10-17-8-14(23-10)12-3-2-4-13(5-12)24(21,22)9-11(6-16)7-18-15(19)20/h2-6,8,18H,7,9H2,1H3,(H,19,20)
InChIKeyCAQNXAHFMFEZMV-UHFFFAOYSA-N
XLogP3.01
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid with MolForge

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Related Compounds

[5-(3-Methylsulfonylphenyl)-1,3-thiazol-2-yl]methanamine
CID 155549747
[5-[3-(4-Fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methylcarbamic acid
CID 130344795
tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
CID 170972360
tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
CID 170972364
(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine
CID 170972367
[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid
CID 174215746
[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid
CID 174215749
[3-Fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid
CID 174215819
3-(aminomethyl)-4-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 65791720
5-(aminomethyl)-2-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 65793443
3-(aminomethyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 105925081
5-(aminomethyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 105925114

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid?
The IUPAC name of [3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid (CID 174215789) is [3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid.
What is the SMILES notation for [3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid?
The canonical SMILES for [3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid is Cc1ncc(-c2cccc(S(=O)(=O)CC(=CF)CNC(=O)O)c2)s1.
What is the InChIKey of [3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid?
The InChIKey is CAQNXAHFMFEZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4S2/c1-10-17-8-14(23-10)12-3-2-4-13(5-12)24(21,22)9-11(6-16)7-18-15(19)20/h2-6,8,18H,7,9H2,1H3,(H,19,20).
What are the key properties of [3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid?
[3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid has a molecular weight of 370.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamic acid is sourced from PubChem (CID 174215789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).