(2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid

C14H9ClF3N3O4S — CID 23315695

IUPAC(2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)/C(=N/OCc1ccc(Cl)cc1)c1csc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C14H9ClF3N3O4S/c15-8-3-1-7(2-4-8)5-25-21-10(11(22)23)9-6-26-13(19-9)20-12(24)14(16,17)18/h1-4,6H,5H2,(H,22,23)(H,19,20,24)/b21-10+
InChIKeyCTMRAUBNORMECR-UFFVCSGVSA-N
MW407.76 g/mol
LogP3.30
Rot. Bonds6

About (2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid

(2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 23315695) has the molecular formula C14H9ClF3N3O4S and a molecular weight of 407.76 g/mol. Its IUPAC name is (2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID23315695
Molecular FormulaC14H9ClF3N3O4S
Molecular Weight407.76 g/mol
Exact Mass407.00
IUPAC Name(2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)/C(=N/OCc1ccc(Cl)cc1)c1csc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C14H9ClF3N3O4S/c15-8-3-1-7(2-4-8)5-25-21-10(11(22)23)9-6-26-13(19-9)20-12(24)14(16,17)18/h1-4,6H,5H2,(H,22,23)(H,19,20,24)/b21-10+
InChIKeyCTMRAUBNORMECR-UFFVCSGVSA-N
XLogP3.30
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.76
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid (CID 23315695) is (2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)/C(=N/OCc1ccc(Cl)cc1)c1csc(NC(=O)C(F)(F)F)n1.
What is the InChIKey of (2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CTMRAUBNORMECR-UFFVCSGVSA-N. The full InChI is InChI=1S/C14H9ClF3N3O4S/c15-8-3-1-7(2-4-8)5-25-21-10(11(22)23)9-6-26-13(19-9)20-12(24)14(16,17)18/h1-4,6H,5H2,(H,22,23)(H,19,20,24)/b21-10+.
What are the key properties of (2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
(2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 407.76 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 23315695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).