ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride

C15H18ClN3O3S — CID 120618634

IUPACethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(=O)c2csc(CCN)n2)c1.Cl
InChIInChI=1S/C15H17N3O3S.ClH/c1-2-21-15(20)10-4-3-5-11(8-10)17-14(19)12-9-22-13(18-12)6-7-16;/h3-5,8-9H,2,6-7,16H2,1H3,(H,17,19);1H
InChIKeyCDNKMYADXAFZNC-UHFFFAOYSA-N
MW355.85 g/mol
LogP2.50
Rot. Bonds6

About ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride

ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride (PubChem CID 120618634) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride
PubChem CID120618634
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Nameethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(=O)c2csc(CCN)n2)c1.Cl
InChIInChI=1S/C15H17N3O3S.ClH/c1-2-21-15(20)10-4-3-5-11(8-10)17-14(19)12-9-22-13(18-12)6-7-16;/h3-5,8-9H,2,6-7,16H2,1H3,(H,17,19);1H
InChIKeyCDNKMYADXAFZNC-UHFFFAOYSA-N
XLogP2.50
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-aminoethyl)-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621017
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CID 120622317
2-(2-aminoethyl)-N-[3-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622391
2-(2-aminoethyl)-N-[3-(1-ethyltetrazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120634528
2-(2-aminoethyl)-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120638651
2-(2-aminoethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]-1,3-thiazole-4-carboxamide
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2-(2-aminoethyl)-N-(3,4-dipropoxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120617100
2-(2-aminoethyl)-N-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120635893
ethyl 3-[(6-fluoropyridine-2-carbonyl)amino]benzoate
CID 115497035
2-(2-aminoethyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623016
2-(aminomethyl)-N-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66378221
2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride?
The IUPAC name of ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride (CID 120618634) is ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride is CCOC(=O)c1cccc(NC(=O)c2csc(CCN)n2)c1.Cl.
What is the InChIKey of ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride?
The InChIKey is CDNKMYADXAFZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S.ClH/c1-2-21-15(20)10-4-3-5-11(8-10)17-14(19)12-9-22-13(18-12)6-7-16;/h3-5,8-9H,2,6-7,16H2,1H3,(H,17,19);1H.
What are the key properties of ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride?
ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride has a molecular weight of 355.85 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 120618634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).