2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid

C22H21FN2O3S2 — CID 132863124

IUPAC2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1ccc2nc(SCc3ccc(F)cc3)sc2c1
InChIInChI=1S/C22H21FN2O3S2/c23-14-7-5-13(6-8-14)12-29-22-25-18-10-9-15(11-19(18)30-22)24-20(26)16-3-1-2-4-17(16)21(27)28/h5-11,16-17H,1-4,12H2,(H,24,26)(H,27,28)
InChIKeyFLZPSLFMJYBBHL-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.56
Rot. Bonds6

About 2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 132863124) has the molecular formula C22H21FN2O3S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID132863124
Molecular FormulaC22H21FN2O3S2
Molecular Weight444.55 g/mol
Exact Mass444.10
IUPAC Name2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1ccc2nc(SCc3ccc(F)cc3)sc2c1
InChIInChI=1S/C22H21FN2O3S2/c23-14-7-5-13(6-8-14)12-29-22-25-18-10-9-15(11-19(18)30-22)24-20(26)16-3-1-2-4-17(16)21(27)28/h5-11,16-17H,1-4,12H2,(H,24,26)(H,27,28)
InChIKeyFLZPSLFMJYBBHL-UHFFFAOYSA-N
XLogP5.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
CID 124581588
trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 94848507
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 64822745
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide
CID 3859088
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 46264103
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3750114
2-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2932211

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 132863124) is 2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)Nc1ccc2nc(SCc3ccc(F)cc3)sc2c1.
What is the InChIKey of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FLZPSLFMJYBBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S2/c23-14-7-5-13(6-8-14)12-29-22-25-18-10-9-15(11-19(18)30-22)24-20(26)16-3-1-2-4-17(16)21(27)28/h5-11,16-17H,1-4,12H2,(H,24,26)(H,27,28).
What are the key properties of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 444.55 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 132863124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).