3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C19H14ClN3O3S — CID 1320891

IUPAC3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H14ClN3O3S/c20-14-5-1-13(2-6-14)10-18-22-23-19(27-18)21-17(24)8-4-12-3-7-15-16(9-12)26-11-25-15/h1-9H,10-11H2,(H,21,23,24)
InChIKeyUWISHKAZDVIPQD-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.16
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 1320891) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID1320891
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H14ClN3O3S/c20-14-5-1-13(2-6-14)10-18-22-23-19(27-18)21-17(24)8-4-12-3-7-15-16(9-12)26-11-25-15/h1-9H,10-11H2,(H,21,23,24)
InChIKeyUWISHKAZDVIPQD-UHFFFAOYSA-N
XLogP4.16
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.16
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

3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 895601
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957733
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832898
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 72689195
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957735
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1322726
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4172029
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 74640560

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 1320891) is 3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)Nc1nnc(Cc2ccc(Cl)cc2)s1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is UWISHKAZDVIPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c20-14-5-1-13(2-6-14)10-18-22-23-19(27-18)21-17(24)8-4-12-3-7-15-16(9-12)26-11-25-15/h1-9H,10-11H2,(H,21,23,24).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 399.86 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 1320891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).