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

C20H18N4O5S2 — CID 40827651

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(SCc3ccc([N+](=O)[O-])cc3)s2)cc1OC
InChIInChI=1S/C20H18N4O5S2/c1-28-16-9-5-13(11-17(16)29-2)6-10-18(25)21-19-22-23-20(31-19)30-12-14-3-7-15(8-4-14)24(26)27/h3-11H,12H2,1-2H3,(H,21,22,25)/b10-6+
InChIKeyNOOQKAPXQKVJFR-UXBLZVDNSA-N
MW458.52 g/mol
LogP4.41
Rot. Bonds9

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

(E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 40827651) has the molecular formula C20H18N4O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID40827651
Molecular FormulaC20H18N4O5S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(SCc3ccc([N+](=O)[O-])cc3)s2)cc1OC
InChIInChI=1S/C20H18N4O5S2/c1-28-16-9-5-13(11-17(16)29-2)6-10-18(25)21-19-22-23-20(31-19)30-12-14-3-7-15(8-4-14)24(26)27/h3-11H,12H2,1-2H3,(H,21,22,25)/b10-6+
InChIKeyNOOQKAPXQKVJFR-UXBLZVDNSA-N
XLogP4.41
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.41
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

N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4565450
(E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 44957916
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 25497188
(E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832595
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832896
(E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957690
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3312224
(E)-N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 44957906
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 40827651) is (E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nnc(SCc3ccc([N+](=O)[O-])cc3)s2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is NOOQKAPXQKVJFR-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H18N4O5S2/c1-28-16-9-5-13(11-17(16)29-2)6-10-18(25)21-19-22-23-20(31-19)30-12-14-3-7-15(8-4-14)24(26)27/h3-11H,12H2,1-2H3,(H,21,22,25)/b10-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 458.52 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 40827651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).