(E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C15H17N3O3S2 — CID 16619923

IUPAC(E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCSc1nnc(NC(=O)/C=C/c2cc(OC)cc(OC)c2)s1
InChIInChI=1S/C15H17N3O3S2/c1-4-22-15-18-17-14(23-15)16-13(19)6-5-10-7-11(20-2)9-12(8-10)21-3/h5-9H,4H2,1-3H3,(H,16,17,19)/b6-5+
InChIKeyWTHBZIBOJYXRJK-AATRIKPKSA-N
MW351.45 g/mol
LogP3.32
Rot. Bonds7

About (E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 16619923) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID16619923
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCSc1nnc(NC(=O)/C=C/c2cc(OC)cc(OC)c2)s1
InChIInChI=1S/C15H17N3O3S2/c1-4-22-15-18-17-14(23-15)16-13(19)6-5-10-7-11(20-2)9-12(8-10)21-3/h5-9H,4H2,1-3H3,(H,16,17,19)/b6-5+
InChIKeyWTHBZIBOJYXRJK-AATRIKPKSA-N
XLogP3.32
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19212324
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3312224
(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 903368
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
(E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44956528
(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211888
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide
CID 100633655
(E)-3-(3-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 9109785
(E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 44957916

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 16619923) is (E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCSc1nnc(NC(=O)/C=C/c2cc(OC)cc(OC)c2)s1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is WTHBZIBOJYXRJK-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-4-22-15-18-17-14(23-15)16-13(19)6-5-10-7-11(20-2)9-12(8-10)21-3/h5-9H,4H2,1-3H3,(H,16,17,19)/b6-5+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 351.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 16619923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).