Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole

C27H21N3O4S — CID 50905994

IUPAC—
SMILESO=C1Nc2ccccc2[C@]12N1CSC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21Cc2ccccc2C1=O
InChIInChI=1S/C27H21N3O4S/c31-24-19-6-2-1-5-17(19)13-26(24)23(16-9-11-18(12-10-16)30(33)34)22-14-35-15-29(22)27(26)20-7-3-4-8-21(20)28-25(27)32/h1-12,22-23H,13-15H2,(H,28,32)/t22-,23-,26-,27-/m0/s1
InChIKeyUAYJMRPBISYAGG-ZCUSHOGSSA-N
MW483.55 g/mol
LogP4.34
Rot. Bonds2

About Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole

Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole (PubChem CID 50905994) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol.

Molecular Properties

Compound NameSpiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
PubChem CID50905994
Molecular FormulaC27H21N3O4S
Molecular Weight483.55 g/mol
Exact Mass483.13
IUPAC Name—
SMILESO=C1Nc2ccccc2[C@]12N1CSC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21Cc2ccccc2C1=O
InChIInChI=1S/C27H21N3O4S/c31-24-19-6-2-1-5-17(19)13-26(24)23(16-9-11-18(12-10-16)30(33)34)22-14-35-15-29(22)27(26)20-7-3-4-8-21(20)28-25(27)32/h1-12,22-23H,13-15H2,(H,28,32)/t22-,23-,26-,27-/m0/s1
InChIKeyUAYJMRPBISYAGG-ZCUSHOGSSA-N
XLogP4.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Spiro[5.3']-5'-nitrooxindole-spiro-[6.3'']-2,3-dihydro-1Hinden-1''-one-7-(4-flurophenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50906852
Spiro[5.3']-5'-nitrooxindole-spiro-[6.3'']-2,3-dihydro-1Hinden-1''-one-7-(4-methoxyphenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50906851
CID 57399331
CID 57399331
Spiro[5.3']-5'-chlorooxindole-spiro-[6.3'']-2,3-dihydro-1Hinden-1''-one-7-(2-methylphenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50906638
CID 46228349
CID 46228349
CID 46228328
CID 46228328
(5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione
CID 52946162
(3S,6'S,7'S,7'aS)-6'-(4-fluorobenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 51715688
(3S,6'R,7'R,7'aS)-6'-(4-fluorobenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 41034979
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98654898
CID 46228386
CID 46228386
(5'R,7'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione
CID 52942762

Frequently Asked Questions

What is the IUPAC name of Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole?
The IUPAC name of Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole (CID 50905994) is not available.
What is the SMILES notation for Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole?
The canonical SMILES for Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole is O=C1Nc2ccccc2[C@]12N1CSC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21Cc2ccccc2C1=O.
What is the InChIKey of Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole?
The InChIKey is UAYJMRPBISYAGG-ZCUSHOGSSA-N. The full InChI is InChI=1S/C27H21N3O4S/c31-24-19-6-2-1-5-17(19)13-26(24)23(16-9-11-18(12-10-16)30(33)34)22-14-35-15-29(22)27(26)20-7-3-4-8-21(20)28-25(27)32/h1-12,22-23H,13-15H2,(H,28,32)/t22-,23-,26-,27-/m0/s1.
What are the key properties of Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole?
Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole has a molecular weight of 483.55 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole is sourced from PubChem (CID 50905994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).