4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid

C18H14F2N2O3S — CID 19439484

IUPAC4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1nc2c(F)c(F)ccc2s1)c1ccccc1
InChIInChI=1S/C18H14F2N2O3S/c19-12-6-7-13-18(17(12)20)21-14(26-13)10-22(11-4-2-1-3-5-11)15(23)8-9-16(24)25/h1-7H,8-10H2,(H,24,25)
InChIKeyMQUOOKDRSROZGJ-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.97
Rot. Bonds6

About 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid

4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid (PubChem CID 19439484) has the molecular formula C18H14F2N2O3S and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
PubChem CID19439484
Molecular FormulaC18H14F2N2O3S
Molecular Weight376.38 g/mol
Exact Mass376.07
IUPAC Name4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1nc2c(F)c(F)ccc2s1)c1ccccc1
InChIInChI=1S/C18H14F2N2O3S/c19-12-6-7-13-18(17(12)20)21-14(26-13)10-22(11-4-2-1-3-5-11)15(23)8-9-16(24)25/h1-7H,8-10H2,(H,24,25)
InChIKeyMQUOOKDRSROZGJ-UHFFFAOYSA-N
XLogP3.97
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid (CID 19439484) is 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(Cc1nc2c(F)c(F)ccc2s1)c1ccccc1.
What is the InChIKey of 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
The InChIKey is MQUOOKDRSROZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O3S/c19-12-6-7-13-18(17(12)20)21-14(26-13)10-22(11-4-2-1-3-5-11)15(23)8-9-16(24)25/h1-7H,8-10H2,(H,24,25).
What are the key properties of 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid has a molecular weight of 376.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 19439484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).