methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

C17H16N4O4S — CID 169151312

IUPACmethyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1cnc(-c2ccc(N)cc2)s1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C17H16N4O4S/c1-9(14(22)21-10(2)17(24)25-3)20-15(23)13-8-19-16(26-13)11-4-6-12(18)7-5-11/h4-8H,1-2,18H2,3H3,(H,20,23)(H,21,22)
InChIKeyQWFNJIVHJFPHDY-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.44
Rot. Bonds6

About methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (PubChem CID 169151312) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
PubChem CID169151312
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Namemethyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1cnc(-c2ccc(N)cc2)s1)C(=O)NC(=C)C(=O)OC
InChIInChI=1S/C17H16N4O4S/c1-9(14(22)21-10(2)17(24)25-3)20-15(23)13-8-19-16(26-13)11-4-6-12(18)7-5-11/h4-8H,1-2,18H2,3H3,(H,20,23)(H,21,22)
InChIKeyQWFNJIVHJFPHDY-UHFFFAOYSA-N
XLogP1.44
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.44
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-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride
CID 169151402
2-(4-methoxyphenyl)-1,3-thiazole-5-carbohydrazide
CID 82424257
5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate
CID 169151252
methyl 2-[2-[[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970129
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
2-(4-methoxyphenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 96562479
amino 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 141145829
2-[6-(ethylcarbamoylamino)-3-pyridinyl]-N-methoxy-1,3-thiazole-5-carboxamide
CID 59208396
N-benzyl-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
CID 117084347
methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 115524717
6-[[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid
CID 119220256
N-(1-aminohexan-2-yl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
CID 119667279

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (CID 169151312) is methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)c1cnc(-c2ccc(N)cc2)s1)C(=O)NC(=C)C(=O)OC.
What is the InChIKey of methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The InChIKey is QWFNJIVHJFPHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-9(14(22)21-10(2)17(24)25-3)20-15(23)13-8-19-16(26-13)11-4-6-12(18)7-5-11/h4-8H,1-2,18H2,3H3,(H,20,23)(H,21,22).
What are the key properties of methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate has a molecular weight of 372.41 g/mol, XLogP of 1.44, 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-5-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 169151312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).