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

C20H13N5O5S — CID 108732758

IUPAC(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C20H13N5O5S/c26-16(10-7-12-5-8-13(9-6-12)25(29)30)21-20-23-22-17(31-20)11-24-18(27)14-3-1-2-4-15(14)19(24)28/h1-10H,11H2,(H,21,23,26)/b10-7+
InChIKeyHSOJRRMRYWCXFT-JXMROGBWSA-N
MW435.42 g/mol
LogP2.89
Rot. Bonds6

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

(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 108732758) has the molecular formula C20H13N5O5S and a molecular weight of 435.42 g/mol. Its IUPAC name is (E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID108732758
Molecular FormulaC20H13N5O5S
Molecular Weight435.42 g/mol
Exact Mass435.06
IUPAC Name(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C20H13N5O5S/c26-16(10-7-12-5-8-13(9-6-12)25(29)30)21-20-23-22-17(31-20)11-24-18(27)14-3-1-2-4-15(14)19(24)28/h1-10H,11H2,(H,21,23,26)/b10-7+
InChIKeyHSOJRRMRYWCXFT-JXMROGBWSA-N
XLogP2.89
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 108756255
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 27991288
(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 17193535
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54787437
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
CID 108732796
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193532
(E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 11213619
4-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756210
2-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione
CID 80613793

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 108732758) is (E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of (E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is HSOJRRMRYWCXFT-JXMROGBWSA-N. The full InChI is InChI=1S/C20H13N5O5S/c26-16(10-7-12-5-8-13(9-6-12)25(29)30)21-20-23-22-17(31-20)11-24-18(27)14-3-1-2-4-15(14)19(24)28/h1-10H,11H2,(H,21,23,26)/b10-7+.
What are the key properties of (E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 435.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108732758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).