(5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C35H30N2O7S — CID 25099853

IUPAC(5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(-c5nc6ccccc6s5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C35H30N2O7S/c1-39-27-12-19(13-28(40-2)33(27)41-3)30-21-14-25-26(44-17-43-25)15-22(21)32(23-16-42-35(38)31(23)30)36-20-10-8-18(9-11-20)34-37-24-6-4-5-7-29(24)45-34/h4-15,23,30-32,36H,16-17H2,1-3H3/t23-,30+,31-,32+/m0/s1
InChIKeySCQVNTBMCXMFLM-FPMZXNSHSA-N
MW622.70 g/mol
LogP6.81
Rot. Bonds7

About (5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 25099853) has the molecular formula C35H30N2O7S and a molecular weight of 622.70 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID25099853
Molecular FormulaC35H30N2O7S
Molecular Weight622.70 g/mol
Exact Mass622.18
IUPAC Name(5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(-c5nc6ccccc6s5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C35H30N2O7S/c1-39-27-12-19(13-28(40-2)33(27)41-3)30-21-14-25-26(44-17-43-25)15-22(21)32(23-16-42-35(38)31(23)30)36-20-10-8-18(9-11-20)34-37-24-6-4-5-7-29(24)45-34/h4-15,23,30-32,36H,16-17H2,1-3H3/t23-,30+,31-,32+/m0/s1
InChIKeySCQVNTBMCXMFLM-FPMZXNSHSA-N
XLogP6.81
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 25099853) is (5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(-c5nc6ccccc6s5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is SCQVNTBMCXMFLM-FPMZXNSHSA-N. The full InChI is InChI=1S/C35H30N2O7S/c1-39-27-12-19(13-28(40-2)33(27)41-3)30-21-14-25-26(44-17-43-25)15-22(21)32(23-16-42-35(38)31(23)30)36-20-10-8-18(9-11-20)34-37-24-6-4-5-7-29(24)45-34/h4-15,23,30-32,36H,16-17H2,1-3H3/t23-,30+,31-,32+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 622.70 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-[4-(1,3-benzothiazol-2-yl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 25099853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).