3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

C23H20N4O4S — CID 100685529

IUPAC3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3cccc(NN4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)nc12
InChIInChI=1S/C23H20N4O4S/c1-31-17-10-5-11-18-19(17)24-23(32-18)25-20(28)13-6-4-7-14(12-13)26-27-21(29)15-8-2-3-9-16(15)22(27)30/h2-7,10-12,15-16,26H,8-9H2,1H3,(H,24,25,28)/t15-,16-/m0/s1
InChIKeyISYXAVFHASVPEE-HOTGVXAUSA-N
MW448.50 g/mol
LogP3.84
Rot. Bonds5

About 3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 100685529) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID100685529
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3cccc(NN4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)nc12
InChIInChI=1S/C23H20N4O4S/c1-31-17-10-5-11-18-19(17)24-23(32-18)25-20(28)13-6-4-7-14(12-13)26-27-21(29)15-8-2-3-9-16(15)22(27)30/h2-7,10-12,15-16,26H,8-9H2,1H3,(H,24,25,28)/t15-,16-/m0/s1
InChIKeyISYXAVFHASVPEE-HOTGVXAUSA-N
XLogP3.84
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293
N-(4-methoxy-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 43952233
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 24586156
4-(difluoromethoxy)-3-methoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 31892120
2-benzamido-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 35871813
3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide
CID 143038272
N-(4-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfinylbenzamide
CID 78797294
3-methoxy-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 7105536
N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119271366
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
3-fluoro-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 7105535
N-(4-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 17444658

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 100685529) is 3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1cccc2sc(NC(=O)c3cccc(NN4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)nc12.
What is the InChIKey of 3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is ISYXAVFHASVPEE-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-31-17-10-5-11-18-19(17)24-23(32-18)25-20(28)13-6-4-7-14(12-13)26-27-21(29)15-8-2-3-9-16(15)22(27)30/h2-7,10-12,15-16,26H,8-9H2,1H3,(H,24,25,28)/t15-,16-/m0/s1.
What are the key properties of 3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 448.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 100685529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).