2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid

C25H22ClN3O4S — CID 164615403

IUPAC2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIInChI=1S/C25H22ClN3O4S/c1-29(14-23(30)31)13-15-5-7-18-22(11-15)34-28-25(18)27-19-4-2-3-17(24(19)26)16-6-8-20-21(12-16)33-10-9-32-20/h2-8,11-12H,9-10,13-14H2,1H3,(H,27,28)(H,30,31)
InChIKeyNYNFEULHWAUZCI-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.65
Rot. Bonds7

About 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid

2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid (PubChem CID 164615403) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid
PubChem CID164615403
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIInChI=1S/C25H22ClN3O4S/c1-29(14-23(30)31)13-15-5-7-18-22(11-15)34-28-25(18)27-19-4-2-3-17(24(19)26)16-6-8-20-21(12-16)33-10-9-32-20/h2-8,11-12H,9-10,13-14H2,1H3,(H,27,28)(H,30,31)
InChIKeyNYNFEULHWAUZCI-UHFFFAOYSA-N
XLogP5.65
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid (CID 164615403) is 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1.
What is the InChIKey of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid?
The InChIKey is NYNFEULHWAUZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-29(14-23(30)31)13-15-5-7-18-22(11-15)34-28-25(18)27-19-4-2-3-17(24(19)26)16-6-8-20-21(12-16)33-10-9-32-20/h2-8,11-12H,9-10,13-14H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid?
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid has a molecular weight of 495.99 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 164615403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).