(Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide

C22H20N4O4S2 — CID 40827778

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)/C=C\c3ccc4c(c3)OCO4)s2)c1C
InChIInChI=1S/C22H20N4O4S2/c1-13-4-3-5-16(14(13)2)23-20(28)11-31-22-26-25-21(32-22)24-19(27)9-7-15-6-8-17-18(10-15)30-12-29-17/h3-10H,11-12H2,1-2H3,(H,23,28)(H,24,25,27)/b9-7-
InChIKeyLEFSPMROLZLWAQ-CLFYSBASSA-N
MW468.56 g/mol
LogP4.27
Rot. Bonds7

About (Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 40827778) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID40827778
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)/C=C\c3ccc4c(c3)OCO4)s2)c1C
InChIInChI=1S/C22H20N4O4S2/c1-13-4-3-5-16(14(13)2)23-20(28)11-31-22-26-25-21(32-22)24-19(27)9-7-15-6-8-17-18(10-15)30-12-29-17/h3-10H,11-12H2,1-2H3,(H,23,28)(H,24,25,27)/b9-7-
InChIKeyLEFSPMROLZLWAQ-CLFYSBASSA-N
XLogP4.27
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze (Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832868
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832875
(Z)-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 18553395
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3255148
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832898
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096
ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 71962877
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957733
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 56766131
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832896
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957735
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 40827778) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide is Cc1cccc(NC(=O)CSc2nnc(NC(=O)/C=C\c3ccc4c(c3)OCO4)s2)c1C.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is LEFSPMROLZLWAQ-CLFYSBASSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-13-4-3-5-16(14(13)2)23-20(28)11-31-22-26-25-21(32-22)24-19(27)9-7-15-6-8-17-18(10-15)30-12-29-17/h3-10H,11-12H2,1-2H3,(H,23,28)(H,24,25,27)/b9-7-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 468.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 40827778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).