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'}

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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).