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

C28H23N3O5S — CID 50906851

IUPAC—
SMILESCOc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2ccccc2C3=O)cc1
InChIInChI=1S/C28H23N3O5S/c1-36-19-9-6-16(7-10-19)24-23-14-37-15-30(23)28(27(24)13-17-4-2-3-5-20(17)25(27)32)21-12-18(31(34)35)8-11-22(21)29-26(28)33/h2-12,23-24H,13-15H2,1H3,(H,29,33)/t23-,24-,27-,28-/m0/s1
InChIKeyFRSSMQMLIOIQDU-LSGCGUROSA-N
MW513.58 g/mol
LogP4.35
Rot. Bonds3

About 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

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 (PubChem CID 50906851) has the molecular formula C28H23N3O5S and a molecular weight of 513.58 g/mol.

Molecular Properties

Compound NameSpiro[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
PubChem CID50906851
Molecular FormulaC28H23N3O5S
Molecular Weight513.58 g/mol
Exact Mass513.14
IUPAC Name—
SMILESCOc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2ccccc2C3=O)cc1
InChIInChI=1S/C28H23N3O5S/c1-36-19-9-6-16(7-10-19)24-23-14-37-15-30(23)28(27(24)13-17-4-2-3-5-20(17)25(27)32)21-12-18(31(34)35)8-11-22(21)29-26(28)33/h2-12,23-24H,13-15H2,1H3,(H,29,33)/t23-,24-,27-,28-/m0/s1
InChIKeyFRSSMQMLIOIQDU-LSGCGUROSA-N
XLogP4.35
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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']-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
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 57399331
CID 57399331
CID 46228386
CID 46228386
CID 52941653
CID 52941653
CID 46228349
CID 46228349
(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
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
7'-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-6'-(4-hydroxy-3-methoxyphenyl)-5-nitrospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 173434988
(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 23643030

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is not available.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2ccccc2C3=O)cc1.
What is the InChIKey of 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?
The InChIKey is FRSSMQMLIOIQDU-LSGCGUROSA-N. The full InChI is InChI=1S/C28H23N3O5S/c1-36-19-9-6-16(7-10-19)24-23-14-37-15-30(23)28(27(24)13-17-4-2-3-5-20(17)25(27)32)21-12-18(31(34)35)8-11-22(21)29-26(28)33/h2-12,23-24H,13-15H2,1H3,(H,29,33)/t23-,24-,27-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 513.58 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50906851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).