2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol

C13H17ClN2OS — CID 14700255

IUPAC2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol
SMILESCC(C)c1c(O)c(C(C)C)c2sc(N)nc2c1Cl
InChIInChI=1S/C13H17ClN2OS/c1-5(2)7-9(14)10-12(18-13(15)16-10)8(6(3)4)11(7)17/h5-6,17H,1-4H3,(H2,15,16)
InChIKeyXCUGVVJZROCZRR-UHFFFAOYSA-N
MW284.81 g/mol
LogP4.48
Rot. Bonds2

About 2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol

2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol (PubChem CID 14700255) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol
PubChem CID14700255
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol
SMILESCC(C)c1c(O)c(C(C)C)c2sc(N)nc2c1Cl
InChIInChI=1S/C13H17ClN2OS/c1-5(2)7-9(14)10-12(18-13(15)16-10)8(6(3)4)11(7)17/h5-6,17H,1-4H3,(H2,15,16)
InChIKeyXCUGVVJZROCZRR-UHFFFAOYSA-N
XLogP4.48
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol?
The IUPAC name of 2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol (CID 14700255) is 2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol is CC(C)c1c(O)c(C(C)C)c2sc(N)nc2c1Cl.
What is the InChIKey of 2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol?
The InChIKey is XCUGVVJZROCZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-5(2)7-9(14)10-12(18-13(15)16-10)8(6(3)4)11(7)17/h5-6,17H,1-4H3,(H2,15,16).
What are the key properties of 2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol?
2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol has a molecular weight of 284.81 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol is sourced from PubChem (CID 14700255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).