2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one

C17H18N2OS — CID 106912059

IUPAC2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one
SMILESCC(C)NCc1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C17H18N2OS/c1-12(2)18-11-13-7-9-14(10-8-13)19-17(20)15-5-3-4-6-16(15)21-19/h3-10,12,18H,11H2,1-2H3
InChIKeyRMYZISIZECFGMG-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.55
Rot. Bonds4

About 2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one

2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one (PubChem CID 106912059) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one
PubChem CID106912059
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one
SMILESCC(C)NCc1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C17H18N2OS/c1-12(2)18-11-13-7-9-14(10-8-13)19-17(20)15-5-3-4-6-16(15)21-19/h3-10,12,18H,11H2,1-2H3
InChIKeyRMYZISIZECFGMG-UHFFFAOYSA-N
XLogP3.55
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one (CID 106912059) is 2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one is CC(C)NCc1ccc(-n2sc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one?
The InChIKey is RMYZISIZECFGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12(2)18-11-13-7-9-14(10-8-13)19-17(20)15-5-3-4-6-16(15)21-19/h3-10,12,18H,11H2,1-2H3.
What are the key properties of 2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one?
2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one has a molecular weight of 298.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 106912059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).