3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid

C20H20N2O3S — CID 119252157

IUPAC3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2O3S/c23-18(21-15-11-8-14(9-12-15)10-13-20(24)25)6-3-7-19-22-16-4-1-2-5-17(16)26-19/h1-2,4-5,8-9,11-12H,3,6-7,10,13H2,(H,21,23)(H,24,25)
InChIKeyYXGGUTHBSAWWBD-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.27
Rot. Bonds8

About 3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid

3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid (PubChem CID 119252157) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
PubChem CID119252157
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2O3S/c23-18(21-15-11-8-14(9-12-15)10-13-20(24)25)6-3-7-19-22-16-4-1-2-5-17(16)26-19/h1-2,4-5,8-9,11-12H,3,6-7,10,13H2,(H,21,23)(H,24,25)
InChIKeyYXGGUTHBSAWWBD-UHFFFAOYSA-N
XLogP4.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223
4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 34544923
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 2216354
2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
CID 119351780
4-(1,3-benzothiazol-2-yl)-N-pyridin-3-ylbutanamide
CID 51162107
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
4-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)butanamide
CID 2472699
5-(1,3-benzothiazol-2-yl)-N-(3,5-difluorophenyl)pentanamide
CID 24530018

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid (CID 119252157) is 3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)CCCc2nc3ccccc3s2)cc1.
What is the InChIKey of 3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid?
The InChIKey is YXGGUTHBSAWWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-18(21-15-11-8-14(9-12-15)10-13-20(24)25)6-3-7-19-22-16-4-1-2-5-17(16)26-19/h1-2,4-5,8-9,11-12H,3,6-7,10,13H2,(H,21,23)(H,24,25).
What are the key properties of 3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid?
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid has a molecular weight of 368.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 119252157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).