(9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione

C23H20N2O4S — CID 138964315

IUPAC(9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione
SMILESCC(C)=CCN1C(=O)[C@@]2(C=C3c4ccccc4S(=O)(=O)N3C(=O)C2)c2ccccc21
InChIInChI=1S/C23H20N2O4S/c1-15(2)11-12-24-18-9-5-4-8-17(18)23(22(24)27)13-19-16-7-3-6-10-20(16)30(28,29)25(19)21(26)14-23/h3-11,13H,12,14H2,1-2H3/t23-/m1/s1
InChIKeyXLVMQFCCXAXMAD-HSZRJFAPSA-N
MW420.49 g/mol
LogP3.21
Rot. Bonds2

About (9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione

(9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione (PubChem CID 138964315) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is (9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione.

Molecular Properties

Compound Name(9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione
PubChem CID138964315
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name(9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione
SMILESCC(C)=CCN1C(=O)[C@@]2(C=C3c4ccccc4S(=O)(=O)N3C(=O)C2)c2ccccc21
InChIInChI=1S/C23H20N2O4S/c1-15(2)11-12-24-18-9-5-4-8-17(18)23(22(24)27)13-19-16-7-3-6-10-20(16)30(28,29)25(19)21(26)14-23/h3-11,13H,12,14H2,1-2H3/t23-/m1/s1
InChIKeyXLVMQFCCXAXMAD-HSZRJFAPSA-N
XLogP3.21
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione?
The IUPAC name of (9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione (CID 138964315) is (9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione.
What is the SMILES notation for (9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione?
The canonical SMILES for (9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione is CC(C)=CCN1C(=O)[C@@]2(C=C3c4ccccc4S(=O)(=O)N3C(=O)C2)c2ccccc21.
What is the InChIKey of (9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione?
The InChIKey is XLVMQFCCXAXMAD-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-15(2)11-12-24-18-9-5-4-8-17(18)23(22(24)27)13-19-16-7-3-6-10-20(16)30(28,29)25(19)21(26)14-23/h3-11,13H,12,14H2,1-2H3/t23-/m1/s1.
What are the key properties of (9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione?
(9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione has a molecular weight of 420.49 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione is sourced from PubChem (CID 138964315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).