(E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C21H19N3O2S2 — CID 98674905

IUPAC(E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCSc1ccc(-c2csc(NC(=O)/C=C/c3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H19N3O2S2/c1-14(25)22-17-8-3-15(4-9-17)5-12-20(26)24-21-23-19(13-28-21)16-6-10-18(27-2)11-7-16/h3-13H,1-2H3,(H,22,25)(H,23,24,26)/b12-5+
InChIKeyFRDMKTKDAIAZOL-LFYBBSHMSA-N
MW409.54 g/mol
LogP5.14
Rot. Bonds6

About (E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 98674905) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID98674905
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name(E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCSc1ccc(-c2csc(NC(=O)/C=C/c3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H19N3O2S2/c1-14(25)22-17-8-3-15(4-9-17)5-12-20(26)24-21-23-19(13-28-21)16-6-10-18(27-2)11-7-16/h3-13H,1-2H3,(H,22,25)(H,23,24,26)/b12-5+
InChIKeyFRDMKTKDAIAZOL-LFYBBSHMSA-N
XLogP5.14
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.14
H-Bond Donors ≤ 52
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-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 8502228
3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 5126698
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide
CID 87722661
3-(3,4-dichlorophenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4609730
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4188807
(E)-3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6031986
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 4259251
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5071825
(Z)-3-(4-bromophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722892
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4161376
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4657043

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 98674905) is (E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CSc1ccc(-c2csc(NC(=O)/C=C/c3ccc(NC(C)=O)cc3)n2)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is FRDMKTKDAIAZOL-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-14(25)22-17-8-3-15(4-9-17)5-12-20(26)24-21-23-19(13-28-21)16-6-10-18(27-2)11-7-16/h3-13H,1-2H3,(H,22,25)(H,23,24,26)/b12-5+.
What are the key properties of (E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 409.54 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 98674905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).