(E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C20H12Cl2N4O3S — CID 108756255

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C20H12Cl2N4O3S/c21-14-7-5-11(9-15(14)22)6-8-16(27)23-20-25-24-17(30-20)10-26-18(28)12-3-1-2-4-13(12)19(26)29/h1-9H,10H2,(H,23,25,27)/b8-6+
InChIKeyUAKWICGLRIHUIU-SOFGYWHQSA-N
MW459.31 g/mol
LogP4.29
Rot. Bonds5

About (E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 108756255) has the molecular formula C20H12Cl2N4O3S and a molecular weight of 459.31 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID108756255
Molecular FormulaC20H12Cl2N4O3S
Molecular Weight459.31 g/mol
Exact Mass458.00
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C20H12Cl2N4O3S/c21-14-7-5-11(9-15(14)22)6-8-16(27)23-20-25-24-17(30-20)10-26-18(28)12-3-1-2-4-13(12)19(26)29/h1-9H,10H2,(H,23,25,27)/b8-6+
InChIKeyUAKWICGLRIHUIU-SOFGYWHQSA-N
XLogP4.29
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108732758
2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3764789
4-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756210
3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756218
(E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 108766372
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
(E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 11213619
2-(1,3-dioxoisoindol-2-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 108756238
(E)-3-(3,4-dichlorophenyl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 16577559
2-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione
CID 80613793
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 108732808
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108732800

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 108756255) is (E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is UAKWICGLRIHUIU-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H12Cl2N4O3S/c21-14-7-5-11(9-15(14)22)6-8-16(27)23-20-25-24-17(30-20)10-26-18(28)12-3-1-2-4-13(12)19(26)29/h1-9H,10H2,(H,23,25,27)/b8-6+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 459.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 108756255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).