(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

C20H19N5O5S2 — CID 17193535

IUPAC(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C20H19N5O5S2/c1-14-2-9-17(10-3-14)32(29,30)21-13-12-19-23-24-20(31-19)22-18(26)11-6-15-4-7-16(8-5-15)25(27)28/h2-11,21H,12-13H2,1H3,(H,22,24,26)/b11-6+
InChIKeyGKYYFJFKPKGLOR-IZZDOVSWSA-N
MW473.54 g/mol
LogP2.93
Rot. Bonds9

About (E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17193535) has the molecular formula C20H19N5O5S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is (E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID17193535
Molecular FormulaC20H19N5O5S2
Molecular Weight473.54 g/mol
Exact Mass473.08
IUPAC Name(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C20H19N5O5S2/c1-14-2-9-17(10-3-14)32(29,30)21-13-12-19-23-24-20(31-19)22-18(26)11-6-15-4-7-16(8-5-15)25(27)28/h2-11,21H,12-13H2,1H3,(H,22,24,26)/b11-6+
InChIKeyGKYYFJFKPKGLOR-IZZDOVSWSA-N
XLogP2.93
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 17193122
3-[(4-nitrophenyl)sulfonylamino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17193013
3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193532
(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108732758
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54787437
2-(4-bromophenyl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193367
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 17193270
4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193282
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192985
(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 27991288

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 17193535) is (E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is Cc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of (E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is GKYYFJFKPKGLOR-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H19N5O5S2/c1-14-2-9-17(10-3-14)32(29,30)21-13-12-19-23-24-20(31-19)22-18(26)11-6-15-4-7-16(8-5-15)25(27)28/h2-11,21H,12-13H2,1H3,(H,22,24,26)/b11-6+.
What are the key properties of (E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 473.54 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17193535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).