6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one

C22H17N5O7S — CID 163196741

IUPAC6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one
SMILESCOc1c(/C=N/N=c2sc(C(C)=O)nn2-c2ccc([N+](=O)[O-])cc2)c(O)cc2oc(C)cc(=O)c12
InChIInChI=1S/C22H17N5O7S/c1-11-8-17(30)19-18(34-11)9-16(29)15(20(19)33-3)10-23-24-22-26(25-21(35-22)12(2)28)13-4-6-14(7-5-13)27(31)32/h4-10,29H,1-3H3/b23-10+,24-22?
InChIKeyMFKUIXCQIYYSBW-AVDKQLOQSA-N
MW495.47 g/mol
LogP3.11
Rot. Bonds6

About 6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one

6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one (PubChem CID 163196741) has the molecular formula C22H17N5O7S and a molecular weight of 495.47 g/mol. Its IUPAC name is 6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one.

Molecular Properties

Compound Name6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one
PubChem CID163196741
Molecular FormulaC22H17N5O7S
Molecular Weight495.47 g/mol
Exact Mass495.08
IUPAC Name6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one
SMILESCOc1c(/C=N/N=c2sc(C(C)=O)nn2-c2ccc([N+](=O)[O-])cc2)c(O)cc2oc(C)cc(=O)c12
InChIInChI=1S/C22H17N5O7S/c1-11-8-17(30)19-18(34-11)9-16(29)15(20(19)33-3)10-23-24-22-26(25-21(35-22)12(2)28)13-4-6-14(7-5-13)27(31)32/h4-10,29H,1-3H3/b23-10+,24-22?
InChIKeyMFKUIXCQIYYSBW-AVDKQLOQSA-N
XLogP3.11
TPSA162.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

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
6-[(2-bromo-4-methylphenyl)iminomethyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one
CID 135531248
1-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55519161
3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 1498055
1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 9090939
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
(1S)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40817682
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519065
[1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate
CID 5103852
cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)
CID 170525033
1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 100975884

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one?
The IUPAC name of 6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one (CID 163196741) is 6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one.
What is the SMILES notation for 6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one?
The canonical SMILES for 6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one is COc1c(/C=N/N=c2sc(C(C)=O)nn2-c2ccc([N+](=O)[O-])cc2)c(O)cc2oc(C)cc(=O)c12.
What is the InChIKey of 6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one?
The InChIKey is MFKUIXCQIYYSBW-AVDKQLOQSA-N. The full InChI is InChI=1S/C22H17N5O7S/c1-11-8-17(30)19-18(34-11)9-16(29)15(20(19)33-3)10-23-24-22-26(25-21(35-22)12(2)28)13-4-6-14(7-5-13)27(31)32/h4-10,29H,1-3H3/b23-10+,24-22?.
What are the key properties of 6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one?
6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one has a molecular weight of 495.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]hydrazinylidene]methyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one is sourced from PubChem (CID 163196741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).