ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate

C19H20N2O3S — CID 18400063

IUPACethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)C(O)c1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2O3S/c1-3-24-18(23)12(2)17(22)13-8-10-14(11-9-13)20-19-21-15-6-4-5-7-16(15)25-19/h4-12,17,22H,3H2,1-2H3,(H,20,21)
InChIKeyUQZZNNOURIBQRI-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.27
Rot. Bonds6

About ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate

ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate (PubChem CID 18400063) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate
PubChem CID18400063
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Nameethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)C(O)c1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2O3S/c1-3-24-18(23)12(2)17(22)13-8-10-14(11-9-13)20-19-21-15-6-4-5-7-16(15)25-19/h4-12,17,22H,3H2,1-2H3,(H,20,21)
InChIKeyUQZZNNOURIBQRI-UHFFFAOYSA-N
XLogP4.27
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate (CID 18400063) is ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate is CCOC(=O)C(C)C(O)c1ccc(Nc2nc3ccccc3s2)cc1.
What is the InChIKey of ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate?
The InChIKey is UQZZNNOURIBQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-24-18(23)12(2)17(22)13-8-10-14(11-9-13)20-19-21-15-6-4-5-7-16(15)25-19/h4-12,17,22H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate?
ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate has a molecular weight of 356.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 18400063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).