ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

C19H22Cl2N2O4S — CID 4576164

IUPACethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O4S/c1-3-26-9-5-8-23(18(24)13-6-7-14(20)15(21)10-13)11-17-22-16(12-28-17)19(25)27-4-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyKZCJZUUYDZRWSZ-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.70
Rot. Bonds10

About ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 4576164) has the molecular formula C19H22Cl2N2O4S and a molecular weight of 445.37 g/mol. Its IUPAC name is ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID4576164
Molecular FormulaC19H22Cl2N2O4S
Molecular Weight445.37 g/mol
Exact Mass444.07
IUPAC Nameethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O4S/c1-3-26-9-5-8-23(18(24)13-6-7-14(20)15(21)10-13)11-17-22-16(12-28-17)19(25)27-4-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyKZCJZUUYDZRWSZ-UHFFFAOYSA-N
XLogP4.70
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3300483
ethyl 2-[[naphthalene-2-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7350511
ethyl 2-[[(3-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4539285
methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3547839
ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42768165
ethyl 2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198414
ethyl 2-[[3-ethoxypropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 5219779
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42663835
ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3881091
methyl 2-[[3-ethoxypropyl(naphthalene-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3291372
ethyl 2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198422
ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3260168

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 4576164) is ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KZCJZUUYDZRWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O4S/c1-3-26-9-5-8-23(18(24)13-6-7-14(20)15(21)10-13)11-17-22-16(12-28-17)19(25)27-4-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3.
What are the key properties of ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 445.37 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4576164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).