acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide

C18H18Cl2FN5O2S — CID 161466476

IUPACacetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Cl.Cc1nc(Cc2cc(F)cc(Cl)c2)sc1NC(=O)c1nc(N)cn1C
InChIInChI=1S/C16H15ClFN5OS.C2H3ClO/c1-8-16(22-15(24)14-21-12(19)7-23(14)2)25-13(20-8)5-9-3-10(17)6-11(18)4-9;1-2(3)4/h3-4,6-7H,5,19H2,1-2H3,(H,22,24);1H3
InChIKeyWCMULGGGPCDDKM-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.17
Rot. Bonds4

About acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide

acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide (PubChem CID 161466476) has the molecular formula C18H18Cl2FN5O2S and a molecular weight of 458.35 g/mol. Its IUPAC name is acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Nameacetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide
PubChem CID161466476
Molecular FormulaC18H18Cl2FN5O2S
Molecular Weight458.35 g/mol
Exact Mass457.05
IUPAC Nameacetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Cl.Cc1nc(Cc2cc(F)cc(Cl)c2)sc1NC(=O)c1nc(N)cn1C
InChIInChI=1S/C16H15ClFN5OS.C2H3ClO/c1-8-16(22-15(24)14-21-12(19)7-23(14)2)25-13(20-8)5-9-3-10(17)6-11(18)4-9;1-2(3)4/h3-4,6-7H,5,19H2,1-2H3,(H,22,24);1H3
InChIKeyWCMULGGGPCDDKM-UHFFFAOYSA-N
XLogP4.17
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide (CID 161466476) is acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide is CC(=O)Cl.Cc1nc(Cc2cc(F)cc(Cl)c2)sc1NC(=O)c1nc(N)cn1C.
What is the InChIKey of acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is WCMULGGGPCDDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5OS.C2H3ClO/c1-8-16(22-15(24)14-21-12(19)7-23(14)2)25-13(20-8)5-9-3-10(17)6-11(18)4-9;1-2(3)4/h3-4,6-7H,5,19H2,1-2H3,(H,22,24);1H3.
What are the key properties of acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide?
acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 458.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;4-amino-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 161466476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).