[2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C22H16N4O6S — CID 126067451

IUPAC[2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C22H16N4O6S/c1-30-20-11-14(4-9-18(20)32-21(27)19-3-2-10-31-19)12-23-25-22-24-17(13-33-22)15-5-7-16(8-6-15)26(28)29/h2-13H,1H3,(H,24,25)/b23-12-
InChIKeyURPXTIPSAKFEIG-FMCGGJTJSA-N
MW464.46 g/mol
LogP4.99
Rot. Bonds8

About [2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126067451) has the molecular formula C22H16N4O6S and a molecular weight of 464.46 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID126067451
Molecular FormulaC22H16N4O6S
Molecular Weight464.46 g/mol
Exact Mass464.08
IUPAC Name[2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C22H16N4O6S/c1-30-20-11-14(4-9-18(20)32-21(27)19-3-2-10-31-19)12-23-25-22-24-17(13-33-22)15-5-7-16(8-6-15)26(28)29/h2-13H,1H3,(H,24,25)/b23-12-
InChIKeyURPXTIPSAKFEIG-FMCGGJTJSA-N
XLogP4.99
TPSA129.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110339446
[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5335047
[2-methoxy-4-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6049347
[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 42421360
4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110340860
[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126068737
[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3892519
[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 110341128
4-(3,4-dimethoxyphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110531574
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 6308548
2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3747137
4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 1184402

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126067451) is [2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is COc1cc(/C=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is URPXTIPSAKFEIG-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H16N4O6S/c1-30-20-11-14(4-9-18(20)32-21(27)19-3-2-10-31-19)12-23-25-22-24-17(13-33-22)15-5-7-16(8-6-15)26(28)29/h2-13H,1H3,(H,24,25)/b23-12-.
What are the key properties of [2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 464.46 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126067451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).