2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C33H29ClN4O7S — CID 135773019

IUPAC2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=N\N=C2\S/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccc(C)cc3)C(=O)N2Cc2ccco2)cc(OC)c1O
InChIInChI=1S/C33H29ClN4O7S/c1-20-6-9-24(10-7-20)36-30(39)19-45-26-11-8-23(34)15-22(26)16-29-32(41)38(18-25-5-4-12-44-25)33(46-29)37-35-17-21-13-27(42-2)31(40)28(14-21)43-3/h4-17,40H,18-19H2,1-3H3,(H,36,39)/b29-16-,35-17-,37-33+
InChIKeyGQABTULBBCMUTH-PWPLKBDSSA-N
MW661.14 g/mol
LogP6.49
Rot. Bonds11

About 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 135773019) has the molecular formula C33H29ClN4O7S and a molecular weight of 661.14 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID135773019
Molecular FormulaC33H29ClN4O7S
Molecular Weight661.14 g/mol
Exact Mass660.14
IUPAC Name2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=N\N=C2\S/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccc(C)cc3)C(=O)N2Cc2ccco2)cc(OC)c1O
InChIInChI=1S/C33H29ClN4O7S/c1-20-6-9-24(10-7-20)36-30(39)19-45-26-11-8-23(34)15-22(26)16-29-32(41)38(18-25-5-4-12-44-25)33(46-29)37-35-17-21-13-27(42-2)31(40)28(14-21)43-3/h4-17,40H,18-19H2,1-3H3,(H,36,39)/b29-16-,35-17-,37-33+
InChIKeyGQABTULBBCMUTH-PWPLKBDSSA-N
XLogP6.49
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.14
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 135773022
2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16628172
2-[2-[(Z)-[(2E)-2-[(Z)-benzylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 19245836
2-[2-[(Z)-[(2Z)-2-[(E)-benzylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 16627484
2-[2-[(Z)-[(2Z)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 135732556
N-(4-chlorophenyl)-2-[2-[(Z)-[(2E)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 19245964
2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 135732432
2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 135772973
2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 19246717
N-(4-chlorophenyl)-2-[2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 16628166
N-(4-chlorophenyl)-2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 19246624
2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 16627780

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 135773019) is 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=N\N=C2\S/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccc(C)cc3)C(=O)N2Cc2ccco2)cc(OC)c1O.
What is the InChIKey of 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is GQABTULBBCMUTH-PWPLKBDSSA-N. The full InChI is InChI=1S/C33H29ClN4O7S/c1-20-6-9-24(10-7-20)36-30(39)19-45-26-11-8-23(34)15-22(26)16-29-32(41)38(18-25-5-4-12-44-25)33(46-29)37-35-17-21-13-27(42-2)31(40)28(14-21)43-3/h4-17,40H,18-19H2,1-3H3,(H,36,39)/b29-16-,35-17-,37-33+.
What are the key properties of 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 661.14 g/mol, XLogP of 6.49, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 135773019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).