(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C23H20N4O5S2 — CID 170917156

IUPAC(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccc4c(c3)OCO4)c(OC)c2)n1
InChIInChI=1S/C23H20N4O5S2/c1-3-33-23-26-22(34-27-23)25-21(28)16(11-24)8-14-4-6-17(19(9-14)29-2)30-12-15-5-7-18-20(10-15)32-13-31-18/h4-10H,3,12-13H2,1-2H3,(H,25,26,27,28)/b16-8-
InChIKeyDFUIEYMHAADDJB-PXNMLYILSA-N
MW496.57 g/mol
LogP4.51
Rot. Bonds9

About (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170917156) has the molecular formula C23H20N4O5S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID170917156
Molecular FormulaC23H20N4O5S2
Molecular Weight496.57 g/mol
Exact Mass496.09
IUPAC Name(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccc4c(c3)OCO4)c(OC)c2)n1
InChIInChI=1S/C23H20N4O5S2/c1-3-33-23-26-22(34-27-23)25-21(28)16(11-24)8-14-4-6-17(19(9-14)29-2)30-12-15-5-7-18-20(10-15)32-13-31-18/h4-10H,3,12-13H2,1-2H3,(H,25,26,27,28)/b16-8-
InChIKeyDFUIEYMHAADDJB-PXNMLYILSA-N
XLogP4.51
TPSA115.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915853
2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332122
(Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915907
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917166
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918125
[2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 171331844
(Z)-2-cyano-3-[3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916772
2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331974
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911839
[4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate
CID 170917237
(Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916567
[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
CID 170915918

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170917156) is (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccc4c(c3)OCO4)c(OC)c2)n1.
What is the InChIKey of (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is DFUIEYMHAADDJB-PXNMLYILSA-N. The full InChI is InChI=1S/C23H20N4O5S2/c1-3-33-23-26-22(34-27-23)25-21(28)16(11-24)8-14-4-6-17(19(9-14)29-2)30-12-15-5-7-18-20(10-15)32-13-31-18/h4-10H,3,12-13H2,1-2H3,(H,25,26,27,28)/b16-8-.
What are the key properties of (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 496.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170917156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).