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

C18H14ClN3OS — CID 57403076

IUPAC(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H14ClN3OS/c1-12-2-4-13(5-3-12)6-11-16(23)20-18-22-21-17(24-18)14-7-9-15(19)10-8-14/h2-11H,1H3,(H,20,22,23)/b11-6+
InChIKeySHTDOWTUFCYPRK-IZZDOVSWSA-N
MW355.85 g/mol
LogP4.82
Rot. Bonds4

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

(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 57403076) has the molecular formula C18H14ClN3OS and a molecular weight of 355.85 g/mol. Its IUPAC name is (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID57403076
Molecular FormulaC18H14ClN3OS
Molecular Weight355.85 g/mol
Exact Mass355.05
IUPAC Name(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H14ClN3OS/c1-12-2-4-13(5-3-12)6-11-16(23)20-18-22-21-17(24-18)14-7-9-15(19)10-8-14/h2-11H,1H3,(H,20,22,23)/b11-6+
InChIKeySHTDOWTUFCYPRK-IZZDOVSWSA-N
XLogP4.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-(4-chlorophenyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100533988
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 890740
(2S,3R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
CID 92516940
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 6214244
(E)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 744044
(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211888
3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 4621052
(E)-3-(4-chlorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6289125
(E)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enamide
CID 19211880
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 16813777

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide (CID 57403076) is (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is SHTDOWTUFCYPRK-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H14ClN3OS/c1-12-2-4-13(5-3-12)6-11-16(23)20-18-22-21-17(24-18)14-7-9-15(19)10-8-14/h2-11H,1H3,(H,20,22,23)/b11-6+.
What are the key properties of (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 355.85 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 57403076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).