4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid

C18H13ClF2N2O3S — CID 19439643

IUPAC4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1nc2ccc(F)c(F)c2s1)c1ccccc1Cl
InChIInChI=1S/C18H13ClF2N2O3S/c19-10-3-1-2-4-13(10)23(15(24)7-8-16(25)26)9-14-22-12-6-5-11(20)17(21)18(12)27-14/h1-6H,7-9H2,(H,25,26)
InChIKeyUPXAKYGBGIGWEV-UHFFFAOYSA-N
MW410.83 g/mol
LogP4.63
Rot. Bonds6

About 4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid

4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid (PubChem CID 19439643) has the molecular formula C18H13ClF2N2O3S and a molecular weight of 410.83 g/mol. Its IUPAC name is 4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
PubChem CID19439643
Molecular FormulaC18H13ClF2N2O3S
Molecular Weight410.83 g/mol
Exact Mass410.03
IUPAC Name4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1nc2ccc(F)c(F)c2s1)c1ccccc1Cl
InChIInChI=1S/C18H13ClF2N2O3S/c19-10-3-1-2-4-13(10)23(15(24)7-8-16(25)26)9-14-22-12-6-5-11(20)17(21)18(12)27-14/h1-6H,7-9H2,(H,25,26)
InChIKeyUPXAKYGBGIGWEV-UHFFFAOYSA-N
XLogP4.63
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid (CID 19439643) is 4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(Cc1nc2ccc(F)c(F)c2s1)c1ccccc1Cl.
What is the InChIKey of 4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
The InChIKey is UPXAKYGBGIGWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O3S/c19-10-3-1-2-4-13(10)23(15(24)7-8-16(25)26)9-14-22-12-6-5-11(20)17(21)18(12)27-14/h1-6H,7-9H2,(H,25,26).
What are the key properties of 4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid?
4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid has a molecular weight of 410.83 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 19439643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).