ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate

C23H19N5O8S — CID 163196776

IUPACethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(=N/N=C/c2c(O)cc3oc(C)cc(=O)c3c2OC)s1
InChIInChI=1S/C23H19N5O8S/c1-4-35-22(31)21-26-27(13-5-7-14(8-6-13)28(32)33)23(37-21)25-24-11-15-16(29)10-18-19(20(15)34-3)17(30)9-12(2)36-18/h5-11,29H,4H2,1-3H3/b24-11+,25-23?
InChIKeyPMSHCSGUCIDDPV-CKDGDGCNSA-N
MW525.50 g/mol
LogP3.08
Rot. Bonds7

About ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 163196776) has the molecular formula C23H19N5O8S and a molecular weight of 525.50 g/mol. Its IUPAC name is ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID163196776
Molecular FormulaC23H19N5O8S
Molecular Weight525.50 g/mol
Exact Mass525.10
IUPAC Nameethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(=N/N=C/c2c(O)cc3oc(C)cc(=O)c3c2OC)s1
InChIInChI=1S/C23H19N5O8S/c1-4-35-22(31)21-26-27(13-5-7-14(8-6-13)28(32)33)23(37-21)25-24-11-15-16(29)10-18-19(20(15)34-3)17(30)9-12(2)36-18/h5-11,29H,4H2,1-3H3/b24-11+,25-23?
InChIKeyPMSHCSGUCIDDPV-CKDGDGCNSA-N
XLogP3.08
TPSA171.65 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate (CID 163196776) is ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(=N/N=C/c2c(O)cc3oc(C)cc(=O)c3c2OC)s1.
What is the InChIKey of ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is PMSHCSGUCIDDPV-CKDGDGCNSA-N. The full InChI is InChI=1S/C23H19N5O8S/c1-4-35-22(31)21-26-27(13-5-7-14(8-6-13)28(32)33)23(37-21)25-24-11-15-16(29)10-18-19(20(15)34-3)17(30)9-12(2)36-18/h5-11,29H,4H2,1-3H3/b24-11+,25-23?.
What are the key properties of ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 525.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-4-(4-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 163196776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).