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

C26H22ClN3O4S — CID 164610709

IUPAC1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIInChI=1S/C26H22ClN3O4S/c27-24-18(16-5-7-21-22(11-16)34-9-8-33-21)2-1-3-20(24)28-25-19-6-4-15(10-23(19)35-29-25)12-30-13-17(14-30)26(31)32/h1-7,10-11,17H,8-9,12-14H2,(H,28,29)(H,31,32)
InChIKeyWTRAOVMGXRFINS-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.65
Rot. Bonds6

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

1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 164610709) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid
PubChem CID164610709
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC Name1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIInChI=1S/C26H22ClN3O4S/c27-24-18(16-5-7-21-22(11-16)34-9-8-33-21)2-1-3-20(24)28-25-19-6-4-15(10-23(19)35-29-25)12-30-13-17(14-30)26(31)32/h1-7,10-11,17H,8-9,12-14H2,(H,28,29)(H,31,32)
InChIKeyWTRAOVMGXRFINS-UHFFFAOYSA-N
XLogP5.65
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid (CID 164610709) is 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1.
What is the InChIKey of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is WTRAOVMGXRFINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c27-24-18(16-5-7-21-22(11-16)34-9-8-33-21)2-1-3-20(24)28-25-19-6-4-15(10-23(19)35-29-25)12-30-13-17(14-30)26(31)32/h1-7,10-11,17H,8-9,12-14H2,(H,28,29)(H,31,32).
What are the key properties of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 508.00 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 164610709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).