3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid

C13H11N3O2S2 — CID 107806768

IUPAC3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C13H11N3O2S2/c17-12(18)4-2-9-6-19-13(16-9)15-8-1-3-10-11(5-8)20-7-14-10/h1,3,5-7H,2,4H2,(H,15,16)(H,17,18)
InChIKeyBTZAWKSPNAYAAY-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.51
Rot. Bonds5

About 3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid

3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 107806768) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID107806768
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Name3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C13H11N3O2S2/c17-12(18)4-2-9-6-19-13(16-9)15-8-1-3-10-11(5-8)20-7-14-10/h1,3,5-7H,2,4H2,(H,15,16)(H,17,18)
InChIKeyBTZAWKSPNAYAAY-UHFFFAOYSA-N
XLogP3.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107806763
ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate
CID 107806769
3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid
CID 58795533
3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103487757
2-[2-(quinolin-6-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576847
4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid
CID 107805858
2-amino-5-(1,3-benzothiazol-6-ylamino)benzamide
CID 107800531
3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103488405
3-[2-(quinolin-8-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103485917
N-(5-bromo-1,3,4-thiadiazol-2-yl)-1,3-benzothiazol-6-amine
CID 107800236
3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 107647029
(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid
CID 107806125

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid (CID 107806768) is 3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(Nc2ccc3ncsc3c2)n1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is BTZAWKSPNAYAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c17-12(18)4-2-9-6-19-13(16-9)15-8-1-3-10-11(5-8)20-7-14-10/h1,3,5-7H,2,4H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 305.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 107806768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).