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

C19H16BrN3O3S — CID 16813987

IUPAC(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1OC
InChIInChI=1S/C19H16BrN3O3S/c1-25-15-9-3-12(11-16(15)26-2)4-10-17(24)21-19-23-22-18(27-19)13-5-7-14(20)8-6-13/h3-11H,1-2H3,(H,21,23,24)/b10-4+
InChIKeyKBLQFZSDTPYDHA-ONNFQVAWSA-N
MW446.33 g/mol
LogP4.64
Rot. Bonds6

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

(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 16813987) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID16813987
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1OC
InChIInChI=1S/C19H16BrN3O3S/c1-25-15-9-3-12(11-16(15)26-2)4-10-17(24)21-19-23-22-18(27-19)13-5-7-14(20)8-6-13/h3-11H,1-2H3,(H,21,23,24)/b10-4+
InChIKeyKBLQFZSDTPYDHA-ONNFQVAWSA-N
XLogP4.64
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.64
H-Bond Donors ≤ 51
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)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 44957916
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 108764529
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16800684
3-(3,4-dimethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4534960
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 55382707
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4033609
3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4172029
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46501798
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 57403076
methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 5090353

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 16813987) is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nnc(-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)prop-2-enamide?
The InChIKey is KBLQFZSDTPYDHA-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-25-15-9-3-12(11-16(15)26-2)4-10-17(24)21-19-23-22-18(27-19)13-5-7-14(20)8-6-13/h3-11H,1-2H3,(H,21,23,24)/b10-4+.
What are the key properties of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 446.33 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 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)prop-2-enamide is sourced from PubChem (CID 16813987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).