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

C14H16F2N2O2S — CID 135156904

IUPAC2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol
SMILESCOc1cc(O)cc2sc(NC3CCCC(F)(F)C3)nc12
InChIInChI=1S/C14H16F2N2O2S/c1-20-10-5-9(19)6-11-12(10)18-13(21-11)17-8-3-2-4-14(15,16)7-8/h5-6,8,19H,2-4,7H2,1H3,(H,17,18)
InChIKeyCDDYEEZTKDJMEO-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.00
Rot. Bonds3

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

2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol (PubChem CID 135156904) has the molecular formula C14H16F2N2O2S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol
PubChem CID135156904
Molecular FormulaC14H16F2N2O2S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol
SMILESCOc1cc(O)cc2sc(NC3CCCC(F)(F)C3)nc12
InChIInChI=1S/C14H16F2N2O2S/c1-20-10-5-9(19)6-11-12(10)18-13(21-11)17-8-3-2-4-14(15,16)7-8/h5-6,8,19H,2-4,7H2,1H3,(H,17,18)
InChIKeyCDDYEEZTKDJMEO-UHFFFAOYSA-N
XLogP4.00
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol (CID 135156904) is 2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol is COc1cc(O)cc2sc(NC3CCCC(F)(F)C3)nc12.
What is the InChIKey of 2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol?
The InChIKey is CDDYEEZTKDJMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2S/c1-20-10-5-9(19)6-11-12(10)18-13(21-11)17-8-3-2-4-14(15,16)7-8/h5-6,8,19H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol?
2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol has a molecular weight of 314.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-ol is sourced from PubChem (CID 135156904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).