1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol

C17H18N2O2S — CID 657969

IUPAC1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol
SMILESCn1/c(=N/CC(O)COc2ccccc2)sc2ccccc21
InChIInChI=1S/C17H18N2O2S/c1-19-15-9-5-6-10-16(15)22-17(19)18-11-13(20)12-21-14-7-3-2-4-8-14/h2-10,13,20H,11-12H2,1H3/b18-17-
InChIKeyCAQWFCZKQUURRU-ZCXUNETKSA-N
MW314.41 g/mol
LogP2.58
Rot. Bonds5

About 1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol

1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol (PubChem CID 657969) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol
PubChem CID657969
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol
SMILESCn1/c(=N/CC(O)COc2ccccc2)sc2ccccc21
InChIInChI=1S/C17H18N2O2S/c1-19-15-9-5-6-10-16(15)22-17(19)18-11-13(20)12-21-14-7-3-2-4-8-14/h2-10,13,20H,11-12H2,1H3/b18-17-
InChIKeyCAQWFCZKQUURRU-ZCXUNETKSA-N
XLogP2.58
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol (CID 657969) is 1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol is Cn1/c(=N/CC(O)COc2ccccc2)sc2ccccc21.
What is the InChIKey of 1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol?
The InChIKey is CAQWFCZKQUURRU-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-19-15-9-5-6-10-16(15)22-17(19)18-11-13(20)12-21-14-7-3-2-4-8-14/h2-10,13,20H,11-12H2,1H3/b18-17-.
What are the key properties of 1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol?
1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol has a molecular weight of 314.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 657969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).