6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

C27H21FN2O4S — CID 4886191

IUPAC6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1ccc2c(c1)OCO2)C1C(c2ccccc2)C2CSCN2C12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C27H21FN2O4S/c28-17-7-8-19-18(11-17)27(26(32)29-19)24(25(31)16-6-9-21-22(10-16)34-14-33-21)23(15-4-2-1-3-5-15)20-12-35-13-30(20)27/h1-11,20,23-24H,12-14H2,(H,29,32)
InChIKeyULEDRDXPEYODTR-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.37
Rot. Bonds3

About 6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 4886191) has the molecular formula C27H21FN2O4S and a molecular weight of 488.54 g/mol. Its IUPAC name is 6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.

Molecular Properties

Compound Name6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
PubChem CID4886191
Molecular FormulaC27H21FN2O4S
Molecular Weight488.54 g/mol
Exact Mass488.12
IUPAC Name6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1ccc2c(c1)OCO2)C1C(c2ccccc2)C2CSCN2C12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C27H21FN2O4S/c28-17-7-8-19-18(11-17)27(26(32)29-19)24(25(31)16-6-9-21-22(10-16)34-14-33-21)23(15-4-2-1-3-5-15)20-12-35-13-30(20)27/h1-11,20,23-24H,12-14H2,(H,29,32)
InChIKeyULEDRDXPEYODTR-UHFFFAOYSA-N
XLogP4.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The IUPAC name of 6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 4886191) is 6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.
What is the SMILES notation for 6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The canonical SMILES for 6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is O=C(c1ccc2c(c1)OCO2)C1C(c2ccccc2)C2CSCN2C12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of 6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The InChIKey is ULEDRDXPEYODTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4S/c28-17-7-8-19-18(11-17)27(26(32)29-19)24(25(31)16-6-9-21-22(10-16)34-14-33-21)23(15-4-2-1-3-5-15)20-12-35-13-30(20)27/h1-11,20,23-24H,12-14H2,(H,29,32).
What are the key properties of 6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one has a molecular weight of 488.54 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is sourced from PubChem (CID 4886191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).