(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide

C20H18BrN3O3S — CID 108764529

IUPAC(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)cc1OC
InChIInChI=1S/C20H18BrN3O3S/c1-24(20-23-22-19(28-20)14-6-8-15(21)9-7-14)18(25)11-5-13-4-10-16(26-2)17(12-13)27-3/h4-12H,1-3H3/b11-5+
InChIKeyWZMDDPYTNZHGEJ-VZUCSPMQSA-N
MW460.35 g/mol
LogP4.66
Rot. Bonds6

About (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide

(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide (PubChem CID 108764529) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
PubChem CID108764529
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)cc1OC
InChIInChI=1S/C20H18BrN3O3S/c1-24(20-23-22-19(28-20)14-6-8-15(21)9-7-14)18(25)11-5-13-4-10-16(26-2)17(12-13)27-3/h4-12H,1-3H3/b11-5+
InChIKeyWZMDDPYTNZHGEJ-VZUCSPMQSA-N
XLogP4.66
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 16813987
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide
CID 108764475
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108741998
3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108764498
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43961299
methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742051
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3,4-difluoro-N-methylbenzamide
CID 108742083
2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
CID 6450677
(E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide
CID 21337208
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide (CID 108764529) is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide is COc1ccc(/C=C/C(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)cc1OC.
What is the InChIKey of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is WZMDDPYTNZHGEJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-24(20-23-22-19(28-20)14-6-8-15(21)9-7-14)18(25)11-5-13-4-10-16(26-2)17(12-13)27-3/h4-12H,1-3H3/b11-5+.
What are the key properties of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 460.35 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 108764529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).