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

C13H12ClN3O2S — CID 890740

IUPAC3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOCc1nnc(NC(=O)C=Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H12ClN3O2S/c1-19-8-12-16-17-13(20-12)15-11(18)7-4-9-2-5-10(14)6-3-9/h2-7H,8H2,1H3,(H,15,17,18)
InChIKeyYLDINQIDBVRDEE-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.99
Rot. Bonds5

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

3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 890740) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID890740
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOCc1nnc(NC(=O)C=Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H12ClN3O2S/c1-19-8-12-16-17-13(20-12)15-11(18)7-4-9-2-5-10(14)6-3-9/h2-7H,8H2,1H3,(H,15,17,18)
InChIKeyYLDINQIDBVRDEE-UHFFFAOYSA-N
XLogP2.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19181660
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3457731
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 57403076
(E)-3-(4-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6255070
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19202986
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1194470
(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211888
(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride
CID 175653157
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19176990
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3312224
(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001
3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 108802955

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 890740) is 3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COCc1nnc(NC(=O)C=Cc2ccc(Cl)cc2)s1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is YLDINQIDBVRDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-19-8-12-16-17-13(20-12)15-11(18)7-4-9-2-5-10(14)6-3-9/h2-7H,8H2,1H3,(H,15,17,18).
What are the key properties of 3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 309.78 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 890740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).