4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid

C18H14F2N2O3S — CID 19439300

IUPAC4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1nc2cc(F)cc(F)c2s1)c1ccccc1
InChIInChI=1S/C18H14F2N2O3S/c19-11-8-13(20)18-14(9-11)21-15(26-18)10-22(12-4-2-1-3-5-12)16(23)6-7-17(24)25/h1-5,8-9H,6-7,10H2,(H,24,25)
InChIKeyNSMMAWABRXVNOT-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.97
Rot. Bonds6

About 4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid

4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid (PubChem CID 19439300) has the molecular formula C18H14F2N2O3S and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
PubChem CID19439300
Molecular FormulaC18H14F2N2O3S
Molecular Weight376.38 g/mol
Exact Mass376.07
IUPAC Name4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1nc2cc(F)cc(F)c2s1)c1ccccc1
InChIInChI=1S/C18H14F2N2O3S/c19-11-8-13(20)18-14(9-11)21-15(26-18)10-22(12-4-2-1-3-5-12)16(23)6-7-17(24)25/h1-5,8-9H,6-7,10H2,(H,24,25)
InChIKeyNSMMAWABRXVNOT-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-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid with MolForge

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Related Compounds

Spr 210
CID 9954101
3-(1,3-Benzothiazol-2-yl)propanoic acid
CID 770976
3-(1,3-Benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2095566
2-[1-[(5,7-Difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid
CID 15669784
2-(1-((5,7-Difluorobenzo[d]thiazol-2-yl)methyl)-4,5-dimethyl-6-oxo-1,6-dihydropyridazin-3-yl)acetic acid
CID 15669787
4-(1,3-Benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2099902
3-(1,3-benzothiazol-2-yl)-N-methyl-N-phenylpropanamide
CID 882278
N-[3-(4,5,7-trifluorobenzothiazol-2-yl)propionyl]-N-methylglycine
CID 21463526
{Benzyl-[3-(4,5,7-trifluoro-benzothiazol-2-yl)-propionyl]-amino}-acetic acid
CID 21463530
{Phenyl-[3-(4,5,7-trifluoro-benzothiazol-2-yl)-thiopropionyl]-amino}-acetic acid
CID 21463541
N-[3-(4,5,7-trifluorobenzothiazol-2-yl)propionyl]-N-phenylglycine
CID 21463543
{Phenethyl-[3-(4,5,7-trifluoro-benzothiazol-2-yl)-propionyl]-amino}-acetic acid
CID 21463557

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid (CID 19439300) is 4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(Cc1nc2cc(F)cc(F)c2s1)c1ccccc1.
What is the InChIKey of 4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
The InChIKey is NSMMAWABRXVNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O3S/c19-11-8-13(20)18-14(9-11)21-15(26-18)10-22(12-4-2-1-3-5-12)16(23)6-7-17(24)25/h1-5,8-9H,6-7,10H2,(H,24,25).
What are the key properties of 4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
4-[N-[(5,7-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-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 19439300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).