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

C22H20N4O5S2 — CID 40832875

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(NC(=O)/C=C/c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C22H20N4O5S2/c1-2-29-16-6-4-3-5-15(16)23-20(28)12-32-22-26-25-21(33-22)24-19(27)10-8-14-7-9-17-18(11-14)31-13-30-17/h3-11H,2,12-13H2,1H3,(H,23,28)(H,24,25,27)/b10-8+
InChIKeyBFBXPNYKUBRDCI-CSKARUKUSA-N
MW484.56 g/mol
LogP4.05
Rot. Bonds9

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

(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 40832875) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID40832875
Molecular FormulaC22H20N4O5S2
Molecular Weight484.56 g/mol
Exact Mass484.09
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(NC(=O)/C=C/c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C22H20N4O5S2/c1-2-29-16-6-4-3-5-15(16)23-20(28)12-32-22-26-25-21(33-22)24-19(27)10-8-14-7-9-17-18(11-14)31-13-30-17/h3-11H,2,12-13H2,1H3,(H,23,28)(H,24,25,27)/b10-8+
InChIKeyBFBXPNYKUBRDCI-CSKARUKUSA-N
XLogP4.05
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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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
(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
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3255148
(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
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-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096
(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)-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1319954
(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-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 42448566
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7385367
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957735

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (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) is (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide is CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)/C=C/c2ccc3c(c2)OCO3)s1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is BFBXPNYKUBRDCI-CSKARUKUSA-N. The full InChI is InChI=1S/C22H20N4O5S2/c1-2-29-16-6-4-3-5-15(16)23-20(28)12-32-22-26-25-21(33-22)24-19(27)10-8-14-7-9-17-18(11-14)31-13-30-17/h3-11H,2,12-13H2,1H3,(H,23,28)(H,24,25,27)/b10-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 484.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 40832875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).