4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid

C11H10N2O3S — CID 680766

IUPAC4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C11H10N2O3S/c14-9(5-6-10(15)16)13-11-12-7-3-1-2-4-8(7)17-11/h1-4H,5-6H2,(H,15,16)(H,12,13,14)
InChIKeyWOKXXZWQHBQFEA-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.10
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid

4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid (PubChem CID 680766) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid
PubChem CID680766
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C11H10N2O3S/c14-9(5-6-10(15)16)13-11-12-7-3-1-2-4-8(7)17-11/h1-4H,5-6H2,(H,15,16)(H,12,13,14)
InChIKeyWOKXXZWQHBQFEA-UHFFFAOYSA-N
XLogP2.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzthiazuron
CID 16007
1-(1,3-Benzothiazol-2-yl)-3-phenylurea
CID 726342
2-(Acetoacetamido)benzothiazole
CID 20820
N-2-Benzothiazolyl-N'-butylurea
CID 99178
S-(2-(2-Benzothiazolylamino)-2-oxoethyl) ethanethioate
CID 112568
3-(1,3-Benzothiazol-2-yl)propanoic acid
CID 770976
ethyl N-(1,3-benzothiazol-2-yl)carbamate
CID 854169
N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide
CID 11346934
1-(1,3-Benzothiazol-2-yl)-3-propylurea
CID 2130250
5-[(6-Methyl-2-benzothiazolyl)amino]-5-oxopentanoic acid
CID 839498
Acetamide, N-2-benzothiazolyl-2,2,2-trifluoro-
CID 97229
N-(1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 919418

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid (CID 680766) is 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid?
The InChIKey is WOKXXZWQHBQFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c14-9(5-6-10(15)16)13-11-12-7-3-1-2-4-8(7)17-11/h1-4H,5-6H2,(H,15,16)(H,12,13,14).
What are the key properties of 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid?
4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid has a molecular weight of 250.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 680766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).