7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione

C28H24N2O4S — CID 139067821

IUPAC—
SMILESCOc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23COc2ccccc2C3=O)cc1
InChIInChI=1S/C28H24N2O4S/c1-33-18-12-10-17(11-13-18)24-22-14-35-16-30(22)28(20-7-3-4-8-21(20)29-26(28)32)27(24)15-34-23-9-5-2-6-19(23)25(27)31/h2-13,22,24H,14-16H2,1H3,(H,29,32)/t22-,24-,27-,28-/m0/s1
InChIKeyJMXFQSJRSVERCZ-MAFAVJTRSA-N
MW484.58 g/mol
LogP4.28
Rot. Bonds2

About 7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione

7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione (PubChem CID 139067821) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol.

Molecular Properties

Compound Name7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione
PubChem CID139067821
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Name—
SMILESCOc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23COc2ccccc2C3=O)cc1
InChIInChI=1S/C28H24N2O4S/c1-33-18-12-10-17(11-13-18)24-22-14-35-16-30(22)28(20-7-3-4-8-21(20)29-26(28)32)27(24)15-34-23-9-5-2-6-19(23)25(27)31/h2-13,22,24H,14-16H2,1H3,(H,29,32)/t22-,24-,27-,28-/m0/s1
InChIKeyJMXFQSJRSVERCZ-MAFAVJTRSA-N
XLogP4.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione?
The IUPAC name of 7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione (CID 139067821) is not available.
What is the SMILES notation for 7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione?
The canonical SMILES for 7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione is COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23COc2ccccc2C3=O)cc1.
What is the InChIKey of 7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione?
The InChIKey is JMXFQSJRSVERCZ-MAFAVJTRSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-33-18-12-10-17(11-13-18)24-22-14-35-16-30(22)28(20-7-3-4-8-21(20)29-26(28)32)27(24)15-34-23-9-5-2-6-19(23)25(27)31/h2-13,22,24H,14-16H2,1H3,(H,29,32)/t22-,24-,27-,28-/m0/s1.
What are the key properties of 7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione?
7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione has a molecular weight of 484.58 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole-5'-spiro-3''-1''H-indole-4,2''(3''H)-dione is sourced from PubChem (CID 139067821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).