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

C19H16ClN3O3S — CID 55382707

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nnc(-c3ccccc3)s2)cc(Cl)c1OC
InChIInChI=1S/C19H16ClN3O3S/c1-25-15-11-12(10-14(20)17(15)26-2)8-9-16(24)21-19-23-22-18(27-19)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,23,24)/b9-8+
InChIKeyKXZGPAALMMGGHS-CMDGGOBGSA-N
MW401.88 g/mol
LogP4.53
Rot. Bonds6

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

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 55382707) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID55382707
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nnc(-c3ccccc3)s2)cc(Cl)c1OC
InChIInChI=1S/C19H16ClN3O3S/c1-25-15-11-12(10-14(20)17(15)26-2)8-9-16(24)21-19-23-22-18(27-19)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,23,24)/b9-8+
InChIKeyKXZGPAALMMGGHS-CMDGGOBGSA-N
XLogP4.53
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.53
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-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16800684
(E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 744042
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 16813987
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(3-chloro-2-fluorophenyl)prop-2-enamide
CID 9146394
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 51057586
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9098331
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 9097467
(E)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 744044
(E)-N-(2-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7929957

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 55382707) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nnc(-c3ccccc3)s2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is KXZGPAALMMGGHS-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-25-15-11-12(10-14(20)17(15)26-2)8-9-16(24)21-19-23-22-18(27-19)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,23,24)/b9-8+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 401.88 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 55382707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).