4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid

C20H18N2O3S — CID 54330043

IUPAC4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cccc(C=Cc2nc3ccccc3s2)c1
InChIInChI=1S/C20H18N2O3S/c23-19(24)9-4-12-21-20(25)15-6-3-5-14(13-15)10-11-18-22-16-7-1-2-8-17(16)26-18/h1-3,5-8,10-11,13H,4,9,12H2,(H,21,25)(H,23,24)
InChIKeySXRPBJKTHSDSTC-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.06
Rot. Bonds7

About 4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid

4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid (PubChem CID 54330043) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid
PubChem CID54330043
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cccc(C=Cc2nc3ccccc3s2)c1
InChIInChI=1S/C20H18N2O3S/c23-19(24)9-4-12-21-20(25)15-6-3-5-14(13-15)10-11-18-22-16-7-1-2-8-17(16)26-18/h1-3,5-8,10-11,13H,4,9,12H2,(H,21,25)(H,23,24)
InChIKeySXRPBJKTHSDSTC-UHFFFAOYSA-N
XLogP4.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide
CID 101031705
4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid
CID 67865819
4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid
CID 24814522
3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 139681270
3-[(E)-2-phenylethenyl]-N-propylbenzamide
CID 67215100
2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid
CID 139681269
3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide
CID 76868037
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
CID 15009020
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid (CID 54330043) is 4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1cccc(C=Cc2nc3ccccc3s2)c1.
What is the InChIKey of 4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid?
The InChIKey is SXRPBJKTHSDSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-19(24)9-4-12-21-20(25)15-6-3-5-14(13-15)10-11-18-22-16-7-1-2-8-17(16)26-18/h1-3,5-8,10-11,13H,4,9,12H2,(H,21,25)(H,23,24).
What are the key properties of 4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid?
4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid has a molecular weight of 366.44 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 54330043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).