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

C26H22ClN3O4S — CID 164610446

IUPAC1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIInChI=1S/C26H22ClN3O4S/c27-24-17(16-5-7-21-22(13-16)34-11-10-33-21)2-1-3-19(24)28-25-18-6-4-15(12-23(18)35-29-25)14-30-9-8-20(30)26(31)32/h1-7,12-13,20H,8-11,14H2,(H,28,29)(H,31,32)
InChIKeyNGEKARVTORPSIN-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.79
Rot. Bonds6

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

1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-2-carboxylic acid (PubChem CID 164610446) 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-2-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-2-carboxylic acid
PubChem CID164610446
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-2-carboxylic acid
SMILESO=C(O)C1CCN1Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIInChI=1S/C26H22ClN3O4S/c27-24-17(16-5-7-21-22(13-16)34-11-10-33-21)2-1-3-19(24)28-25-18-6-4-15(12-23(18)35-29-25)14-30-9-8-20(30)26(31)32/h1-7,12-13,20H,8-11,14H2,(H,28,29)(H,31,32)
InChIKeyNGEKARVTORPSIN-UHFFFAOYSA-N
XLogP5.79
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 ≤ 55.79
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-2-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-2-carboxylic acid (CID 164610446) is 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-2-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-2-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-2-carboxylic acid is O=C(O)C1CCN1Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1.
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-2-carboxylic acid?
The InChIKey is NGEKARVTORPSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c27-24-17(16-5-7-21-22(13-16)34-11-10-33-21)2-1-3-19(24)28-25-18-6-4-15(12-23(18)35-29-25)14-30-9-8-20(30)26(31)32/h1-7,12-13,20H,8-11,14H2,(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-2-carboxylic acid?
1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]azetidine-2-carboxylic acid has a molecular weight of 508.00 g/mol, XLogP of 5.79, 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-2-carboxylic acid is sourced from PubChem (CID 164610446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).