ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate

C18H18N4O6S2 — CID 71962877

IUPACethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(NC(=O)C=Cc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H18N4O6S2/c1-2-26-16(25)8-19-15(24)9-29-18-22-21-17(30-18)20-14(23)6-4-11-3-5-12-13(7-11)28-10-27-12/h3-7H,2,8-10H2,1H3,(H,19,24)(H,20,21,23)
InChIKeyUBWRBGPAYCODPS-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.69
Rot. Bonds9

About ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 71962877) has the molecular formula C18H18N4O6S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
PubChem CID71962877
Molecular FormulaC18H18N4O6S2
Molecular Weight450.50 g/mol
Exact Mass450.07
IUPAC Nameethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(NC(=O)C=Cc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H18N4O6S2/c1-2-26-16(25)8-19-15(24)9-29-18-22-21-17(30-18)20-14(23)6-4-11-3-5-12-13(7-11)28-10-27-12/h3-7H,2,8-10H2,1H3,(H,19,24)(H,20,21,23)
InChIKeyUBWRBGPAYCODPS-UHFFFAOYSA-N
XLogP1.69
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 24891926
(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-(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
(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
(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-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957733
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957735
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 17403936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of 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) is ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnc(NC(=O)C=Cc2ccc3c(c2)OCO3)s1.
What is the InChIKey of ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is UBWRBGPAYCODPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S2/c1-2-26-16(25)8-19-15(24)9-29-18-22-21-17(30-18)20-14(23)6-4-11-3-5-12-13(7-11)28-10-27-12/h3-7H,2,8-10H2,1H3,(H,19,24)(H,20,21,23).
What are the key properties of ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 450.50 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 71962877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).