(5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C31H29N5O6S — CID 162656315

IUPAC(5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)/C(=C/c3ccc(OCCn4c([N+](=O)[O-])cnc4C)cc3)S/C2=N\c2ccccc2)cc1OC
InChIInChI=1S/C31H29N5O6S/c1-21-32-19-29(36(38)39)34(21)15-16-42-25-12-9-22(10-13-25)18-28-30(37)35(31(43-28)33-24-7-5-4-6-8-24)20-23-11-14-26(40-2)27(17-23)41-3/h4-14,17-19H,15-16,20H2,1-3H3/b28-18-,33-31-
InChIKeyNJAXDOJCXGGHFB-HXGGSSIYSA-N
MW599.67 g/mol
LogP6.00
Rot. Bonds11

About (5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 162656315) has the molecular formula C31H29N5O6S and a molecular weight of 599.67 g/mol. Its IUPAC name is (5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID162656315
Molecular FormulaC31H29N5O6S
Molecular Weight599.67 g/mol
Exact Mass599.18
IUPAC Name(5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)/C(=C/c3ccc(OCCn4c([N+](=O)[O-])cnc4C)cc3)S/C2=N\c2ccccc2)cc1OC
InChIInChI=1S/C31H29N5O6S/c1-21-32-19-29(36(38)39)34(21)15-16-42-25-12-9-22(10-13-25)18-28-30(37)35(31(43-28)33-24-7-5-4-6-8-24)20-23-11-14-26(40-2)27(17-23)41-3/h4-14,17-19H,15-16,20H2,1-3H3/b28-18-,33-31-
InChIKeyNJAXDOJCXGGHFB-HXGGSSIYSA-N
XLogP6.00
TPSA121.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 162656315) is (5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C/c3ccc(OCCn4c([N+](=O)[O-])cnc4C)cc3)S/C2=N\c2ccccc2)cc1OC.
What is the InChIKey of (5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is NJAXDOJCXGGHFB-HXGGSSIYSA-N. The full InChI is InChI=1S/C31H29N5O6S/c1-21-32-19-29(36(38)39)34(21)15-16-42-25-12-9-22(10-13-25)18-28-30(37)35(31(43-28)33-24-7-5-4-6-8-24)20-23-11-14-26(40-2)27(17-23)41-3/h4-14,17-19H,15-16,20H2,1-3H3/b28-18-,33-31-.
What are the key properties of (5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 599.67 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(3,4-dimethoxyphenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 162656315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).