3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one

C14H14ClN3O2S — CID 3567092

IUPAC3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one
SMILESCNc1ncc(C(=O)CC=NOCc2ccc(Cl)cc2)s1
InChIInChI=1S/C14H14ClN3O2S/c1-16-14-17-8-13(21-14)12(19)6-7-18-20-9-10-2-4-11(15)5-3-10/h2-5,7-8H,6,9H2,1H3,(H,16,17)
InChIKeyDLHOHHLZHKSMJQ-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.61
Rot. Bonds7

About 3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one

3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one (PubChem CID 3567092) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one
PubChem CID3567092
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one
SMILESCNc1ncc(C(=O)CC=NOCc2ccc(Cl)cc2)s1
InChIInChI=1S/C14H14ClN3O2S/c1-16-14-17-8-13(21-14)12(19)6-7-18-20-9-10-2-4-11(15)5-3-10/h2-5,7-8H,6,9H2,1H3,(H,16,17)
InChIKeyDLHOHHLZHKSMJQ-UHFFFAOYSA-N
XLogP3.61
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
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 3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one (CID 3567092) is 3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one is CNc1ncc(C(=O)CC=NOCc2ccc(Cl)cc2)s1.
What is the InChIKey of 3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is DLHOHHLZHKSMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-16-14-17-8-13(21-14)12(19)6-7-18-20-9-10-2-4-11(15)5-3-10/h2-5,7-8H,6,9H2,1H3,(H,16,17).
What are the key properties of 3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one?
3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 323.81 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxyimino]-1-[2-(methylamino)-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 3567092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).