methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride

C17H17ClN4O4S — CID 169151402

IUPACmethyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride
SMILESC=C(NC(=O)c1csc(-c2ccc(N)cc2)n1)C(=O)NC(=C)C(=O)OC.Cl
InChIInChI=1S/C17H16N4O4S.ClH/c1-9(14(22)20-10(2)17(24)25-3)19-15(23)13-8-26-16(21-13)11-4-6-12(18)7-5-11;/h4-8H,1-2,18H2,3H3,(H,19,23)(H,20,22);1H
InChIKeyXXCJKAVIRMMRHP-UHFFFAOYSA-N
MW408.87 g/mol
LogP1.86
Rot. Bonds6

About methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride

methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride (PubChem CID 169151402) has the molecular formula C17H17ClN4O4S and a molecular weight of 408.87 g/mol. Its IUPAC name is methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride
PubChem CID169151402
Molecular FormulaC17H17ClN4O4S
Molecular Weight408.87 g/mol
Exact Mass408.07
IUPAC Namemethyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride
SMILESC=C(NC(=O)c1csc(-c2ccc(N)cc2)n1)C(=O)NC(=C)C(=O)OC.Cl
InChIInChI=1S/C17H16N4O4S.ClH/c1-9(14(22)20-10(2)17(24)25-3)19-15(23)13-8-26-16(21-13)11-4-6-12(18)7-5-11;/h4-8H,1-2,18H2,3H3,(H,19,23)(H,20,22);1H
InChIKeyXXCJKAVIRMMRHP-UHFFFAOYSA-N
XLogP1.86
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride with MolForge

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Related Compounds

methyl 2-[2-[[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970129
methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 169151279
tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970305
methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate
CID 169151256
2-(4-methoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 17392431
N-ethyl-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42656610
N-(2-amino-2-ethylbutyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119640344
methyl 2-[2-[[2-[4-[(ethoxycarbonylamino)methyl]piperidin-1-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 174212364
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
N-(3-amino-2-methylpropyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119998203
N-(3-aminobutyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119495584
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride?
The IUPAC name of methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride (CID 169151402) is methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride.
What is the SMILES notation for methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride?
The canonical SMILES for methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride is C=C(NC(=O)c1csc(-c2ccc(N)cc2)n1)C(=O)NC(=C)C(=O)OC.Cl.
What is the InChIKey of methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride?
The InChIKey is XXCJKAVIRMMRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S.ClH/c1-9(14(22)20-10(2)17(24)25-3)19-15(23)13-8-26-16(21-13)11-4-6-12(18)7-5-11;/h4-8H,1-2,18H2,3H3,(H,19,23)(H,20,22);1H.
What are the key properties of methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride?
methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride has a molecular weight of 408.87 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride is sourced from PubChem (CID 169151402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).