4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid

C17H18N2O3S — CID 84589366

IUPAC4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
SMILESCc1nc(C)c(CCNC(=O)/C=C/c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C17H18N2O3S/c1-11-15(23-12(2)19-11)9-10-18-16(20)8-5-13-3-6-14(7-4-13)17(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)/b8-5+
InChIKeyBLEQYJUZBYIEQX-VMPITWQZSA-N
MW330.41 g/mol
LogP2.83
Rot. Bonds6

About 4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 84589366) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
PubChem CID84589366
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
SMILESCc1nc(C)c(CCNC(=O)/C=C/c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C17H18N2O3S/c1-11-15(23-12(2)19-11)9-10-18-16(20)8-5-13-3-6-14(7-4-13)17(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)/b8-5+
InChIKeyBLEQYJUZBYIEQX-VMPITWQZSA-N
XLogP2.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid (CID 84589366) is 4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid is Cc1nc(C)c(CCNC(=O)/C=C/c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is BLEQYJUZBYIEQX-VMPITWQZSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-15(23-12(2)19-11)9-10-18-16(20)8-5-13-3-6-14(7-4-13)17(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)/b8-5+.
What are the key properties of 4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 330.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 84589366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).