ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate

C14H17NO5S — CID 171898169

IUPACethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1nc2ccc(OC)cc2s1
InChIInChI=1S/C14H17NO5S/c1-3-20-12(17)7-10(16)13(18)14-15-9-5-4-8(19-2)6-11(9)21-14/h4-6,10,13,16,18H,3,7H2,1-2H3
InChIKeyIFQRCBASUBTZQS-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.65
Rot. Bonds6

About ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate

ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate (PubChem CID 171898169) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate
PubChem CID171898169
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Nameethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1nc2ccc(OC)cc2s1
InChIInChI=1S/C14H17NO5S/c1-3-20-12(17)7-10(16)13(18)14-15-9-5-4-8(19-2)6-11(9)21-14/h4-6,10,13,16,18H,3,7H2,1-2H3
InChIKeyIFQRCBASUBTZQS-UHFFFAOYSA-N
XLogP1.65
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754
1-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 18449216
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
(6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxyphenyl)methanol
CID 66584990
2-amino-1-(6-ethoxy-1,3-benzothiazol-2-yl)ethanol
CID 79518172
(6-methoxy-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 79510887
ethyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-3,4-dihydroxybutanoate
CID 171898282
6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
2-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)propan-1-ol
CID 82621598
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 79512099
1-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylethanamine
CID 79511944

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate (CID 171898169) is ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate is CCOC(=O)CC(O)C(O)c1nc2ccc(OC)cc2s1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate?
The InChIKey is IFQRCBASUBTZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-20-12(17)7-10(16)13(18)14-15-9-5-4-8(19-2)6-11(9)21-14/h4-6,10,13,16,18H,3,7H2,1-2H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate?
ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate has a molecular weight of 311.36 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 171898169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).