(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C19H18N4O2S3 — CID 16592464

IUPAC(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESC=CCSc1nnc(NC(=O)/C=C/c2cccc(OCc3csc(C)n3)c2)s1
InChIInChI=1S/C19H18N4O2S3/c1-3-9-26-19-23-22-18(28-19)21-17(24)8-7-14-5-4-6-16(10-14)25-11-15-12-27-13(2)20-15/h3-8,10,12H,1,9,11H2,2H3,(H,21,22,24)/b8-7+
InChIKeyGNHWNGSCRRWFSV-BQYQJAHWSA-N
MW430.58 g/mol
LogP4.81
Rot. Bonds9

About (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 16592464) has the molecular formula C19H18N4O2S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID16592464
Molecular FormulaC19H18N4O2S3
Molecular Weight430.58 g/mol
Exact Mass430.06
IUPAC Name(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESC=CCSc1nnc(NC(=O)/C=C/c2cccc(OCc3csc(C)n3)c2)s1
InChIInChI=1S/C19H18N4O2S3/c1-3-9-26-19-23-22-18(28-19)21-17(24)8-7-14-5-4-6-16(10-14)25-11-15-12-27-13(2)20-15/h3-8,10,12H,1,9,11H2,2H3,(H,21,22,24)/b8-7+
InChIKeyGNHWNGSCRRWFSV-BQYQJAHWSA-N
XLogP4.81
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24593016
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590459
dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 24592836
(E)-N-(2,4-difluorophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591141
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 16590226
N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 76879803
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 26130380
(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 55494367
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 86950525
(E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24596647
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 16592464) is (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is C=CCSc1nnc(NC(=O)/C=C/c2cccc(OCc3csc(C)n3)c2)s1.
What is the InChIKey of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is GNHWNGSCRRWFSV-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18N4O2S3/c1-3-9-26-19-23-22-18(28-19)21-17(24)8-7-14-5-4-6-16(10-14)25-11-15-12-27-13(2)20-15/h3-8,10,12H,1,9,11H2,2H3,(H,21,22,24)/b8-7+.
What are the key properties of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 430.58 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 16592464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).