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

C27H20FN3O4S — CID 50906852

IUPAC—
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(F)cc1)[C@]21Cc2ccccc2C1=O
InChIInChI=1S/C27H20FN3O4S/c28-17-7-5-15(6-8-17)23-22-13-36-14-30(22)27(26(23)12-16-3-1-2-4-19(16)24(26)32)20-11-18(31(34)35)9-10-21(20)29-25(27)33/h1-11,22-23H,12-14H2,(H,29,33)/t22-,23-,26-,27-/m0/s1
InChIKeyPDTTWDBJWNZHTQ-ZCUSHOGSSA-N
MW501.54 g/mol
LogP4.48
Rot. Bonds2

About 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

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 (PubChem CID 50906852) has the molecular formula C27H20FN3O4S and a molecular weight of 501.54 g/mol.

Molecular Properties

Compound NameSpiro[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
PubChem CID50906852
Molecular FormulaC27H20FN3O4S
Molecular Weight501.54 g/mol
Exact Mass501.12
IUPAC Name—
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(F)cc1)[C@]21Cc2ccccc2C1=O
InChIInChI=1S/C27H20FN3O4S/c28-17-7-5-15(6-8-17)23-22-13-36-14-30(22)27(26(23)12-16-3-1-2-4-19(16)24(26)32)20-11-18(31(34)35)9-10-21(20)29-25(27)33/h1-11,22-23H,12-14H2,(H,29,33)/t22-,23-,26-,27-/m0/s1
InChIKeyPDTTWDBJWNZHTQ-ZCUSHOGSSA-N
XLogP4.48
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.48
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']-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'-nitrooxindole-spiro-[6.3'']-2,3-dihydro-1Hinden-1''-one-7-(4-methoxyphenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50906851
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
(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
(3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 93117763
(3S,6'R,7'S,7'aS)-6'-benzoyl-5-fluoro-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 100885965
CID 46228349
CID 46228349
(3S,6'S,7'S,7'aS)-6'-(4-fluorobenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 40893043

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-flurophenyl)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-flurophenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole (CID 50906852) 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-flurophenyl)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-flurophenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole is O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(F)cc1)[C@]21Cc2ccccc2C1=O.
What is the InChIKey of 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?
The InChIKey is PDTTWDBJWNZHTQ-ZCUSHOGSSA-N. The full InChI is InChI=1S/C27H20FN3O4S/c28-17-7-5-15(6-8-17)23-22-13-36-14-30(22)27(26(23)12-16-3-1-2-4-19(16)24(26)32)20-11-18(31(34)35)9-10-21(20)29-25(27)33/h1-11,22-23H,12-14H2,(H,29,33)/t22-,23-,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 501.54 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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-flurophenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole is sourced from PubChem (CID 50906852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).