2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol

C14H18N2O3S — CID 135169358

IUPAC2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol
SMILESCOc1cc(O)cc2sc(NC3CCCC[C@@H]3O)nc12
InChIInChI=1S/C14H18N2O3S/c1-19-11-6-8(17)7-12-13(11)16-14(20-12)15-9-4-2-3-5-10(9)18/h6-7,9-10,17-18H,2-5H2,1H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyUNPNKEILUMRZQY-AXDSSHIGSA-N
MW294.38 g/mol
LogP2.73
Rot. Bonds3

About 2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol

2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol (PubChem CID 135169358) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol
PubChem CID135169358
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol
SMILESCOc1cc(O)cc2sc(NC3CCCC[C@@H]3O)nc12
InChIInChI=1S/C14H18N2O3S/c1-19-11-6-8(17)7-12-13(11)16-14(20-12)15-9-4-2-3-5-10(9)18/h6-7,9-10,17-18H,2-5H2,1H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyUNPNKEILUMRZQY-AXDSSHIGSA-N
XLogP2.73
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol (CID 135169358) is 2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol is COc1cc(O)cc2sc(NC3CCCC[C@@H]3O)nc12.
What is the InChIKey of 2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol?
The InChIKey is UNPNKEILUMRZQY-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-19-11-6-8(17)7-12-13(11)16-14(20-12)15-9-4-2-3-5-10(9)18/h6-7,9-10,17-18H,2-5H2,1H3,(H,15,16)/t9?,10-/m0/s1.
What are the key properties of 2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol?
2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol has a molecular weight of 294.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-ol is sourced from PubChem (CID 135169358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).