3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid

C18H15NO3S — CID 3528888

IUPAC3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
SMILESCOc1ccccc1C=C(CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C18H15NO3S/c1-22-15-8-4-2-6-12(15)10-13(11-17(20)21)18-19-14-7-3-5-9-16(14)23-18/h2-10H,11H2,1H3,(H,20,21)
InChIKeyMZMAWAFRVUUPQG-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.32
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid (PubChem CID 3528888) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
PubChem CID3528888
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
SMILESCOc1ccccc1C=C(CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C18H15NO3S/c1-22-15-8-4-2-6-12(15)10-13(11-17(20)21)18-19-14-7-3-5-9-16(14)23-18/h2-10H,11H2,1H3,(H,20,21)
InChIKeyMZMAWAFRVUUPQG-UHFFFAOYSA-N
XLogP4.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)but-3-enoic acid
CID 6187930
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 4654751
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
CID 6224052
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid
CID 6179830
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
CID 4822645
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 6224122
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid
CID 4812891
3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 3963879
3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 4198663
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid (CID 3528888) is 3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid is COc1ccccc1C=C(CC(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid?
The InChIKey is MZMAWAFRVUUPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-22-15-8-4-2-6-12(15)10-13(11-17(20)21)18-19-14-7-3-5-9-16(14)23-18/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid?
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid has a molecular weight of 325.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 3528888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).