(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C16H12Cl2N4OS — CID 39777048

IUPAC(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cn1
InChIInChI=1S/C16H12Cl2N4OS/c1-22-8-10(7-19-22)2-5-15(23)21-16-20-14(9-24-16)12-6-11(17)3-4-13(12)18/h2-9H,1H3,(H,20,21,23)/b5-2+
InChIKeyBZIJYYBSSGBUMK-GORDUTHDSA-N
MW379.27 g/mol
LogP4.50
Rot. Bonds4

About (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 39777048) has the molecular formula C16H12Cl2N4OS and a molecular weight of 379.27 g/mol. Its IUPAC name is (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID39777048
Molecular FormulaC16H12Cl2N4OS
Molecular Weight379.27 g/mol
Exact Mass378.01
IUPAC Name(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cn1
InChIInChI=1S/C16H12Cl2N4OS/c1-22-8-10(7-19-22)2-5-15(23)21-16-20-14(9-24-16)12-6-11(17)3-4-13(12)18/h2-9H,1H3,(H,20,21,23)/b5-2+
InChIKeyBZIJYYBSSGBUMK-GORDUTHDSA-N
XLogP4.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 54.50
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)-3-(4-aminophenyl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 84560348
(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 47110059
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 30725863
(E)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16592845
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]pentanamide
CID 2372983
(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2128053
(E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2458276
4-acetamido-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 30731933
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 2359661
(E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6260356
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 31847845
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylbut-2-enamide
CID 19181152

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 39777048) is (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cn1.
What is the InChIKey of (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is BZIJYYBSSGBUMK-GORDUTHDSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS/c1-22-8-10(7-19-22)2-5-15(23)21-16-20-14(9-24-16)12-6-11(17)3-4-13(12)18/h2-9H,1H3,(H,20,21,23)/b5-2+.
What are the key properties of (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 379.27 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 39777048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).