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

C19H16Cl2N2O3S2 — CID 19439402

IUPAC4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid
SMILESCSc1ccccc1N(Cc1nc2c(Cl)c(Cl)ccc2s1)C(=O)CCC(=O)O
InChIInChI=1S/C19H16Cl2N2O3S2/c1-27-13-5-3-2-4-12(13)23(16(24)8-9-17(25)26)10-15-22-19-14(28-15)7-6-11(20)18(19)21/h2-7H,8-10H2,1H3,(H,25,26)
InChIKeyQBXMWTRBUBJZOX-UHFFFAOYSA-N
MW455.39 g/mol
LogP5.72
Rot. Bonds7

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

4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid (PubChem CID 19439402) has the molecular formula C19H16Cl2N2O3S2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid
PubChem CID19439402
Molecular FormulaC19H16Cl2N2O3S2
Molecular Weight455.39 g/mol
Exact Mass454.00
IUPAC Name4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid
SMILESCSc1ccccc1N(Cc1nc2c(Cl)c(Cl)ccc2s1)C(=O)CCC(=O)O
InChIInChI=1S/C19H16Cl2N2O3S2/c1-27-13-5-3-2-4-12(13)23(16(24)8-9-17(25)26)10-15-22-19-14(28-15)7-6-11(20)18(19)21/h2-7H,8-10H2,1H3,(H,25,26)
InChIKeyQBXMWTRBUBJZOX-UHFFFAOYSA-N
XLogP5.72
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-fluoroanilino]-4-oxobutanoate
CID 19439338
4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
CID 19439484
ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
CID 19439235
ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate
CID 19439519
ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
CID 19439225
4-[2-chloro-N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
CID 19439643
2-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-pyridin-3-ylethanone
CID 58047690
ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate
CID 19439410
4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
CID 19439300
2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid
CID 71743774
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 41116032
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid (CID 19439402) is 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid is CSc1ccccc1N(Cc1nc2c(Cl)c(Cl)ccc2s1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid?
The InChIKey is QBXMWTRBUBJZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S2/c1-27-13-5-3-2-4-12(13)23(16(24)8-9-17(25)26)10-15-22-19-14(28-15)7-6-11(20)18(19)21/h2-7H,8-10H2,1H3,(H,25,26).
What are the key properties of 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid?
4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid has a molecular weight of 455.39 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 19439402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).