2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

C27H25IN4O4S — CID 135677450

IUPAC2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESCOc1cc(C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(I)c1OCc1ccccc1C
InChIInChI=1S/C27H25IN4O4S/c1-17-8-6-7-9-19(17)16-36-25-21(28)12-18(13-22(25)35-2)15-29-32-27-31-26(34)23(37-27)14-24(33)30-20-10-4-3-5-11-20/h3-13,15,23H,14,16H2,1-2H3,(H,30,33)(H,31,32,34)
InChIKeyFXRSRBNMRCROHA-UHFFFAOYSA-N
MW628.49 g/mol
LogP5.14
Rot. Bonds9

About 2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 135677450) has the molecular formula C27H25IN4O4S and a molecular weight of 628.49 g/mol. Its IUPAC name is 2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
PubChem CID135677450
Molecular FormulaC27H25IN4O4S
Molecular Weight628.49 g/mol
Exact Mass628.06
IUPAC Name2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESCOc1cc(C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(I)c1OCc1ccccc1C
InChIInChI=1S/C27H25IN4O4S/c1-17-8-6-7-9-19(17)16-36-25-21(28)12-18(13-22(25)35-2)15-29-32-27-31-26(34)23(37-27)14-24(33)30-20-10-4-3-5-11-20/h3-13,15,23H,14,16H2,1-2H3,(H,30,33)(H,31,32,34)
InChIKeyFXRSRBNMRCROHA-UHFFFAOYSA-N
XLogP5.14
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z,5R)-2-[(Z)-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136829466
2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135532629
2-[(2E)-2-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135640965
[4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 136829460
2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136859962
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072
2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895463
2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135786958
2-[(2Z,5R)-2-[(Z)-[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591629
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135488633

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 135677450) is 2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is COc1cc(C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(I)c1OCc1ccccc1C.
What is the InChIKey of 2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The InChIKey is FXRSRBNMRCROHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25IN4O4S/c1-17-8-6-7-9-19(17)16-36-25-21(28)12-18(13-22(25)35-2)15-29-32-27-31-26(34)23(37-27)14-24(33)30-20-10-4-3-5-11-20/h3-13,15,23H,14,16H2,1-2H3,(H,30,33)(H,31,32,34).
What are the key properties of 2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 628.49 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 135677450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).