1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol

C27H26ClN3O3S — CID 164614657

IUPAC1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(Cc2ccc3snc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1
InChIInChI=1S/C27H26ClN3O3S/c1-27(32)9-10-31(16-27)15-17-5-8-24-20(13-17)26(30-35-24)29-21-4-2-3-19(25(21)28)18-6-7-22-23(14-18)34-12-11-33-22/h2-8,13-14,32H,9-12,15-16H2,1H3,(H,29,30)
InChIKeySHFZRWSGZDWREC-UHFFFAOYSA-N
MW508.04 g/mol
LogP6.09
Rot. Bonds5

About 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol

1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol (PubChem CID 164614657) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol
PubChem CID164614657
Molecular FormulaC27H26ClN3O3S
Molecular Weight508.04 g/mol
Exact Mass507.14
IUPAC Name1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(Cc2ccc3snc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1
InChIInChI=1S/C27H26ClN3O3S/c1-27(32)9-10-31(16-27)15-17-5-8-24-20(13-17)26(30-35-24)29-21-4-2-3-19(25(21)28)18-6-7-22-23(14-18)34-12-11-33-22/h2-8,13-14,32H,9-12,15-16H2,1H3,(H,29,30)
InChIKeySHFZRWSGZDWREC-UHFFFAOYSA-N
XLogP6.09
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol with MolForge

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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-5-yl]methyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol (CID 164614657) is 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(Cc2ccc3snc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1.
What is the InChIKey of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol?
The InChIKey is SHFZRWSGZDWREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-27(32)9-10-31(16-27)15-17-5-8-24-20(13-17)26(30-35-24)29-21-4-2-3-19(25(21)28)18-6-7-22-23(14-18)34-12-11-33-22/h2-8,13-14,32H,9-12,15-16H2,1H3,(H,29,30).
What are the key properties of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol?
1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-5-yl]methyl]-3-methylpyrrolidin-3-ol has a molecular weight of 508.04 g/mol, XLogP of 6.09, 5 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-5-yl]methyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 164614657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).