7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane]

C28H24N2O2S2 — CID 10390623

IUPAC7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane]
SMILESO=[N+]([O-])c1ccc(C2C=C(c3ccccc3)SC3=C2SC2(CCCC2)N3c2ccccc2)cc1
InChIInChI=1S/C28H24N2O2S2/c31-30(32)23-15-13-20(14-16-23)24-19-25(21-9-3-1-4-10-21)33-27-26(24)34-28(17-7-8-18-28)29(27)22-11-5-2-6-12-22/h1-6,9-16,19,24H,7-8,17-18H2
InChIKeyRUKULHSAWOQJSE-UHFFFAOYSA-N
MW484.65 g/mol
LogP8.16
Rot. Bonds4

About 7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane]

7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane] (PubChem CID 10390623) has the molecular formula C28H24N2O2S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane].

Molecular Properties

Compound Name7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane]
PubChem CID10390623
Molecular FormulaC28H24N2O2S2
Molecular Weight484.65 g/mol
Exact Mass484.13
IUPAC Name7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane]
SMILESO=[N+]([O-])c1ccc(C2C=C(c3ccccc3)SC3=C2SC2(CCCC2)N3c2ccccc2)cc1
InChIInChI=1S/C28H24N2O2S2/c31-30(32)23-15-13-20(14-16-23)24-19-25(21-9-3-1-4-10-21)33-27-26(24)34-28(17-7-8-18-28)29(27)22-11-5-2-6-12-22/h1-6,9-16,19,24H,7-8,17-18H2
InChIKeyRUKULHSAWOQJSE-UHFFFAOYSA-N
XLogP8.16
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane] with MolForge

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Related Compounds

12-benzyl-6-methyl-8-(4-nitrophenyl)-4-phenylspiro[2,10-dithia-4,5,12-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-triene-11,1'-cyclopentane]
CID 10840457
2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid
CID 24874578
(4Z)-3-methylsulfonyl-2-(4-nitrophenyl)-5-phenyl-7,8-dihydro-2H-1,6,3-dithiazocine
CID 132934582
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione
CID 13197683
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one
CID 5324023
7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one
CID 102470484
(1R,4S)-2-(4-nitrophenyl)-1-phenyl-5-oxa-2-azaspiro[3.4]octan-3-one
CID 11045565
(2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile
CID 102576559
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane]?
The IUPAC name of 7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane] (CID 10390623) is 7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane].
What is the SMILES notation for 7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane]?
The canonical SMILES for 7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane] is O=[N+]([O-])c1ccc(C2C=C(c3ccccc3)SC3=C2SC2(CCCC2)N3c2ccccc2)cc1.
What is the InChIKey of 7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane]?
The InChIKey is RUKULHSAWOQJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2S2/c31-30(32)23-15-13-20(14-16-23)24-19-25(21-9-3-1-4-10-21)33-27-26(24)34-28(17-7-8-18-28)29(27)22-11-5-2-6-12-22/h1-6,9-16,19,24H,7-8,17-18H2.
What are the key properties of 7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane]?
7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane] has a molecular weight of 484.65 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane] is sourced from PubChem (CID 10390623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).