2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide

C18H15Cl2N5O2S — CID 78828648

IUPAC2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)Nc1ncc(C(N)=O)s1
InChIInChI=1S/C18H15Cl2N5O2S/c1-10-12(6-7-15(26)23-18-22-8-14(28-18)17(21)27)16(20)25(24-10)9-11-4-2-3-5-13(11)19/h2-8H,9H2,1H3,(H2,21,27)(H,22,23,26)/b7-6+
InChIKeyRZJMIFPJVJSHBE-VOTSOKGWSA-N
MW436.32 g/mol
LogP3.75
Rot. Bonds6

About 2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide

2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 78828648) has the molecular formula C18H15Cl2N5O2S and a molecular weight of 436.32 g/mol. Its IUPAC name is 2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
PubChem CID78828648
Molecular FormulaC18H15Cl2N5O2S
Molecular Weight436.32 g/mol
Exact Mass435.03
IUPAC Name2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)Nc1ncc(C(N)=O)s1
InChIInChI=1S/C18H15Cl2N5O2S/c1-10-12(6-7-15(26)23-18-22-8-14(28-18)17(21)27)16(20)25(24-10)9-11-4-2-3-5-13(11)19/h2-8H,9H2,1H3,(H2,21,27)(H,22,23,26)/b7-6+
InChIKeyRZJMIFPJVJSHBE-VOTSOKGWSA-N
XLogP3.75
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide
CID 55768473
(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3922739
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16551243
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362369
phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4289191
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3946889
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2078653
N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 78820089
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7913819

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide (CID 78828648) is 2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide is Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)Nc1ncc(C(N)=O)s1.
What is the InChIKey of 2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is RZJMIFPJVJSHBE-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2S/c1-10-12(6-7-15(26)23-18-22-8-14(28-18)17(21)27)16(20)25(24-10)9-11-4-2-3-5-13(11)19/h2-8H,9H2,1H3,(H2,21,27)(H,22,23,26)/b7-6+.
What are the key properties of 2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide?
2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 436.32 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 78828648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).