5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide

C18H15N5O5S2 — CID 10837054

IUPAC5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCOc1ccc(C(/C=C/c2ccc([N+](=O)[O-])cc2)=N\c2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C18H15N5O5S2/c1-28-15-9-5-13(6-10-15)16(20-17-21-22-18(29-17)30(19,26)27)11-4-12-2-7-14(8-3-12)23(24)25/h2-11H,1H3,(H2,19,26,27)/b11-4+,20-16-
InChIKeyJVKYXVBSWSCPQP-HLPDNJPUSA-N
MW445.48 g/mol
LogP2.94
Rot. Bonds7

About 5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide

5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 10837054) has the molecular formula C18H15N5O5S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID10837054
Molecular FormulaC18H15N5O5S2
Molecular Weight445.48 g/mol
Exact Mass445.05
IUPAC Name5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCOc1ccc(C(/C=C/c2ccc([N+](=O)[O-])cc2)=N\c2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C18H15N5O5S2/c1-28-15-9-5-13(6-10-15)16(20-17-21-22-18(29-17)30(19,26)27)11-4-12-2-7-14(8-3-12)23(24)25/h2-11H,1H3,(H2,19,26,27)/b11-4+,20-16-
InChIKeyJVKYXVBSWSCPQP-HLPDNJPUSA-N
XLogP2.94
TPSA150.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

5-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide
CID 40541247
5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide
CID 10791233
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19294239
4-[[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]benzenesulfonamide
CID 10715538
(2Z,4E)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)penta-2,4-dienal
CID 121374011
4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
CID 127048994
[4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233463
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
9-[2-(4-methoxyphenyl)ethenyl]-10-[2-(4-nitrophenyl)ethenyl]anthracene
CID 139774271
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(E)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186907

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide (CID 10837054) is 5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide is COc1ccc(C(/C=C/c2ccc([N+](=O)[O-])cc2)=N\c2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is JVKYXVBSWSCPQP-HLPDNJPUSA-N. The full InChI is InChI=1S/C18H15N5O5S2/c1-28-15-9-5-13(6-10-15)16(20-17-21-22-18(29-17)30(19,26)27)11-4-12-2-7-14(8-3-12)23(24)25/h2-11H,1H3,(H2,19,26,27)/b11-4+,20-16-.
What are the key properties of 5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide?
5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 445.48 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 10837054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).