(3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal

C11H11NO2S — CID 89119132

IUPAC(3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal
SMILESCc1nc2cc([C@@H](O)CC=O)ccc2s1
InChIInChI=1S/C11H11NO2S/c1-7-12-9-6-8(10(14)4-5-13)2-3-11(9)15-7/h2-3,5-6,10,14H,4H2,1H3/t10-/m0/s1
InChIKeyXXVNSWABLIVMIC-JTQLQIEISA-N
MW221.28 g/mol
LogP2.23
Rot. Bonds3

About (3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal

(3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal (PubChem CID 89119132) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal
PubChem CID89119132
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name(3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal
SMILESCc1nc2cc([C@@H](O)CC=O)ccc2s1
InChIInChI=1S/C11H11NO2S/c1-7-12-9-6-8(10(14)4-5-13)2-3-11(9)15-7/h2-3,5-6,10,14H,4H2,1H3/t10-/m0/s1
InChIKeyXXVNSWABLIVMIC-JTQLQIEISA-N
XLogP2.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal?
The IUPAC name of (3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal (CID 89119132) is (3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal.
What is the SMILES notation for (3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal?
The canonical SMILES for (3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal is Cc1nc2cc([C@@H](O)CC=O)ccc2s1.
What is the InChIKey of (3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal?
The InChIKey is XXVNSWABLIVMIC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7-12-9-6-8(10(14)4-5-13)2-3-11(9)15-7/h2-3,5-6,10,14H,4H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal?
(3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal has a molecular weight of 221.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal is sourced from PubChem (CID 89119132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).