4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid

C11H10N2O2S — CID 170483730

IUPAC4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid
SMILESNc1nc2cc(C=CCC(=O)O)ccc2s1
InChIInChI=1S/C11H10N2O2S/c12-11-13-8-6-7(2-1-3-10(14)15)4-5-9(8)16-11/h1-2,4-6H,3H2,(H2,12,13)(H,14,15)
InChIKeyDVJJWGYJNWSYIX-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.37
Rot. Bonds3

About 4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid

4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid (PubChem CID 170483730) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid
PubChem CID170483730
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid
SMILESNc1nc2cc(C=CCC(=O)O)ccc2s1
InChIInChI=1S/C11H10N2O2S/c12-11-13-8-6-7(2-1-3-10(14)15)4-5-9(8)16-11/h1-2,4-6H,3H2,(H2,12,13)(H,14,15)
InChIKeyDVJJWGYJNWSYIX-UHFFFAOYSA-N
XLogP2.37
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-5-yl)but-3-enoic acid
CID 170483700
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine
CID 169475647
6-(4-aminobut-1-enyl)-1,3-benzothiazol-2-amine
CID 170487111
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate
CID 169480476
4-(3-bromo-4-methylphenyl)but-3-enoic acid
CID 170484571
methyl 2-(2-amino-1,3-benzothiazol-5-yl)acetate
CID 59519154
5-(benzenesulfonyl)-1,3-benzothiazol-2-amine
CID 23166449
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
(E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine
CID 117332982
2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde
CID 82402688

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid?
The IUPAC name of 4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid (CID 170483730) is 4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid.
What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid?
The canonical SMILES for 4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid is Nc1nc2cc(C=CCC(=O)O)ccc2s1.
What is the InChIKey of 4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid?
The InChIKey is DVJJWGYJNWSYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c12-11-13-8-6-7(2-1-3-10(14)15)4-5-9(8)16-11/h1-2,4-6H,3H2,(H2,12,13)(H,14,15).
What are the key properties of 4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid?
4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid has a molecular weight of 234.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid is sourced from PubChem (CID 170483730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).