(E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide

C20H16Cl2N2OS — CID 108760384

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide
SMILESCc1ccccc1-c1nc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C20H16Cl2N2OS/c1-13-4-2-3-5-16(13)20-24-15(12-26-20)11-23-19(25)9-7-14-6-8-17(21)18(22)10-14/h2-10,12H,11H2,1H3,(H,23,25)/b9-7+
InChIKeyRMQGUUQOGLXFFA-VQHVLOKHSA-N
MW403.33 g/mol
LogP5.75
Rot. Bonds5

About (E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide (PubChem CID 108760384) has the molecular formula C20H16Cl2N2OS and a molecular weight of 403.33 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide
PubChem CID108760384
Molecular FormulaC20H16Cl2N2OS
Molecular Weight403.33 g/mol
Exact Mass402.04
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide
SMILESCc1ccccc1-c1nc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C20H16Cl2N2OS/c1-13-4-2-3-5-16(13)20-24-15(12-26-20)11-23-19(25)9-7-14-6-8-17(21)18(22)10-14/h2-10,12H,11H2,1H3,(H,23,25)/b9-7+
InChIKeyRMQGUUQOGLXFFA-VQHVLOKHSA-N
XLogP5.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.33
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide
CID 108761232
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
3-chloro-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 108760326
(E)-3-(4-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 47352836
2-methyl-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 108737460
N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]butanamide
CID 108737483
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
3-fluoro-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 108737461
(E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 39366180
(E)-3-(3,4-dichlorophenyl)-N-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6176554
(E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108760236
2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 45387882

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide (CID 108760384) is (E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide is Cc1ccccc1-c1nc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide?
The InChIKey is RMQGUUQOGLXFFA-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H16Cl2N2OS/c1-13-4-2-3-5-16(13)20-24-15(12-26-20)11-23-19(25)9-7-14-6-8-17(21)18(22)10-14/h2-10,12H,11H2,1H3,(H,23,25)/b9-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide has a molecular weight of 403.33 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 108760384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).