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

C19H14N4O5S2 — CID 40832896

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C19H14N4O5S2/c24-17(7-5-12-4-6-15-16(9-12)28-11-27-15)20-18-21-22-19(30-18)29-10-13-2-1-3-14(8-13)23(25)26/h1-9H,10-11H2,(H,20,21,24)/b7-5+
InChIKeySOCSTIUOACGTRF-FNORWQNLSA-N
MW442.48 g/mol
LogP4.12
Rot. Bonds7

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

(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 40832896) has the molecular formula C19H14N4O5S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID40832896
Molecular FormulaC19H14N4O5S2
Molecular Weight442.48 g/mol
Exact Mass442.04
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C19H14N4O5S2/c24-17(7-5-12-4-6-15-16(9-12)28-11-27-15)20-18-21-22-19(30-18)29-10-13-2-1-3-14(8-13)23(25)26/h1-9H,10-11H2,(H,20,21,24)/b7-5+
InChIKeySOCSTIUOACGTRF-FNORWQNLSA-N
XLogP4.12
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096
(E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40827651
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957735
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
(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-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832868
N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4565450
(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-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 18864408

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 40832896) is (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is SOCSTIUOACGTRF-FNORWQNLSA-N. The full InChI is InChI=1S/C19H14N4O5S2/c24-17(7-5-12-4-6-15-16(9-12)28-11-27-15)20-18-21-22-19(30-18)29-10-13-2-1-3-14(8-13)23(25)26/h1-9H,10-11H2,(H,20,21,24)/b7-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 442.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 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-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 40832896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).