(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid

C20H17NO4S — CID 164614536

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid
SMILESCOC(=O)Cc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H17NO4S/c1-25-19(24)11-14-8-6-13(7-9-14)10-15(12-18(22)23)20-21-16-4-2-3-5-17(16)26-20/h2-10H,11-12H2,1H3,(H,22,23)/b15-10+
InChIKeyHYHDOPHMVNVCJY-XNTDXEJSSA-N
MW367.43 g/mol
LogP4.03
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid

(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid (PubChem CID 164614536) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid
PubChem CID164614536
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid
SMILESCOC(=O)Cc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H17NO4S/c1-25-19(24)11-14-8-6-13(7-9-14)10-15(12-18(22)23)20-21-16-4-2-3-5-17(16)26-20/h2-10H,11-12H2,1H3,(H,22,23)/b15-10+
InChIKeyHYHDOPHMVNVCJY-XNTDXEJSSA-N
XLogP4.03
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid (CID 164614536) is (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid is COC(=O)Cc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid?
The InChIKey is HYHDOPHMVNVCJY-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-25-19(24)11-14-8-6-13(7-9-14)10-15(12-18(22)23)20-21-16-4-2-3-5-17(16)26-20/h2-10H,11-12H2,1H3,(H,22,23)/b15-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid has a molecular weight of 367.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-methoxy-2-oxoethyl)phenyl]but-3-enoic acid is sourced from PubChem (CID 164614536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).