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

C16H18N2O3S2 — CID 94848507

IUPACtrans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2s1
InChIInChI=1S/C16H18N2O3S2/c1-22-16-18-12-7-6-9(8-13(12)23-16)17-14(19)10-4-2-3-5-11(10)15(20)21/h6-8,10-11H,2-5H2,1H3,(H,17,19)(H,20,21)/t10-,11-/m1/s1
InChIKeyZUZVWPHCLDXJAK-GHMZBOCLSA-N
MW350.47 g/mol
LogP3.85
Rot. Bonds4

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

trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 94848507) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID94848507
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Nametrans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2s1
InChIInChI=1S/C16H18N2O3S2/c1-22-16-18-12-7-6-9(8-13(12)23-16)17-14(19)10-4-2-3-5-11(10)15(20)21/h6-8,10-11H,2-5H2,1H3,(H,17,19)(H,20,21)/t10-,11-/m1/s1
InChIKeyZUZVWPHCLDXJAK-GHMZBOCLSA-N
XLogP3.85
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 64822745
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
2-[[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 132863124
4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
CID 124581588
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236
(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336494
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122074036
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 60866672
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 43702585
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 94848507) is trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid is CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2s1.
What is the InChIKey of trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZUZVWPHCLDXJAK-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-22-16-18-12-7-6-9(8-13(12)23-16)17-14(19)10-4-2-3-5-11(10)15(20)21/h6-8,10-11H,2-5H2,1H3,(H,17,19)(H,20,21)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 350.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 94848507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).