(1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid

C16H18N2O3S — CID 166275242

IUPAC(1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc2sc(CN[C@@H]3CC=CC[C@@H]3C(=O)O)nc2c1
InChIInChI=1S/C16H18N2O3S/c1-21-10-6-7-14-13(8-10)18-15(22-14)9-17-12-5-3-2-4-11(12)16(19)20/h2-3,6-8,11-12,17H,4-5,9H2,1H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyWWWGUVYBWPYOOE-NWDGAFQWSA-N
MW318.40 g/mol
LogP2.81
Rot. Bonds5

About (1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166275242) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid
PubChem CID166275242
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc2sc(CN[C@@H]3CC=CC[C@@H]3C(=O)O)nc2c1
InChIInChI=1S/C16H18N2O3S/c1-21-10-6-7-14-13(8-10)18-15(22-14)9-17-12-5-3-2-4-11(12)16(19)20/h2-3,6-8,11-12,17H,4-5,9H2,1H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyWWWGUVYBWPYOOE-NWDGAFQWSA-N
XLogP2.81
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid (CID 166275242) is (1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid is COc1ccc2sc(CN[C@@H]3CC=CC[C@@H]3C(=O)O)nc2c1.
What is the InChIKey of (1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WWWGUVYBWPYOOE-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-21-10-6-7-14-13(8-10)18-15(22-14)9-17-12-5-3-2-4-11(12)16(19)20/h2-3,6-8,11-12,17H,4-5,9H2,1H3,(H,19,20)/t11-,12+/m0/s1.
What are the key properties of (1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166275242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).