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

C32H29N3O9S — CID 173434988

IUPAC7'-[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
SMILESCOc1cc(C=CC(O)=CC(=O)C2C3CSCN3C3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C2c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C32H29N3O9S/c1-43-27-11-17(4-9-24(27)37)3-7-20(36)14-26(39)29-23-15-45-16-34(23)32(30(29)18-5-10-25(38)28(12-18)44-2)21-13-19(35(41)42)6-8-22(21)33-31(32)40/h3-14,23,29-30,36-38H,15-16H2,1-2H3,(H,33,40)
InChIKeyLEZNIGPPTHSGDC-UHFFFAOYSA-N
MW631.66 g/mol
LogP4.68
Rot. Bonds8

About 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

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 (PubChem CID 173434988) has the molecular formula C32H29N3O9S and a molecular weight of 631.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7'-[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
PubChem CID173434988
Molecular FormulaC32H29N3O9S
Molecular Weight631.66 g/mol
Exact Mass631.16
IUPAC Name7'-[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
SMILESCOc1cc(C=CC(O)=CC(=O)C2C3CSCN3C3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C2c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C32H29N3O9S/c1-43-27-11-17(4-9-24(27)37)3-7-20(36)14-26(39)29-23-15-45-16-34(23)32(30(29)18-5-10-25(38)28(12-18)44-2)21-13-19(35(41)42)6-8-22(21)33-31(32)40/h3-14,23,29-30,36-38H,15-16H2,1-2H3,(H,33,40)
InChIKeyLEZNIGPPTHSGDC-UHFFFAOYSA-N
XLogP4.68
TPSA171.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-nitrophenyl)hepta-1,4,6-trien-3-one
CID 175836037
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CID 41020698
(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
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
1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one
CID 163015251
(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
(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-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
5-fluoro-7'-(3-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 4870918
(3R,6'R,7'R,7'aR)-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
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bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
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(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C=CC(O)=CC(=O)C2C3CSCN3C3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C2c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 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?
The InChIKey is LEZNIGPPTHSGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O9S/c1-43-27-11-17(4-9-24(27)37)3-7-20(36)14-26(39)29-23-15-45-16-34(23)32(30(29)18-5-10-25(38)28(12-18)44-2)21-13-19(35(41)42)6-8-22(21)33-31(32)40/h3-14,23,29-30,36-38H,15-16H2,1-2H3,(H,33,40).
What are the key properties of 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?
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 has a molecular weight of 631.66 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173434988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).