tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate

C18H22ClFN3O5PS2 — CID 155244915

IUPACtert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate
SMILESCPN(c1scnc1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(NC(=O)CCCl)c(F)c1
InChIInChI=1S/C18H22ClFN3O5PS2/c1-18(2,3)28-17(25)15-16(30-10-21-15)23(29-4)31(26,27)11-5-6-13(12(20)9-11)22-14(24)7-8-19/h5-6,9-10,29H,7-8H2,1-4H3,(H,22,24)
InChIKeyKKIBSJASRVZOLT-UHFFFAOYSA-N
MW509.95 g/mol
LogP4.22
Rot. Bonds8

About tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate

tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate (PubChem CID 155244915) has the molecular formula C18H22ClFN3O5PS2 and a molecular weight of 509.95 g/mol. Its IUPAC name is tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate
PubChem CID155244915
Molecular FormulaC18H22ClFN3O5PS2
Molecular Weight509.95 g/mol
Exact Mass509.04
IUPAC Nametert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate
SMILESCPN(c1scnc1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(NC(=O)CCCl)c(F)c1
InChIInChI=1S/C18H22ClFN3O5PS2/c1-18(2,3)28-17(25)15-16(30-10-21-15)23(29-4)31(26,27)11-5-6-13(12(20)9-11)22-14(24)7-8-19/h5-6,9-10,29H,7-8H2,1-4H3,(H,22,24)
InChIKeyKKIBSJASRVZOLT-UHFFFAOYSA-N
XLogP4.22
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate (CID 155244915) is tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate is CPN(c1scnc1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(NC(=O)CCCl)c(F)c1.
What is the InChIKey of tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is KKIBSJASRVZOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN3O5PS2/c1-18(2,3)28-17(25)15-16(30-10-21-15)23(29-4)31(26,27)11-5-6-13(12(20)9-11)22-14(24)7-8-19/h5-6,9-10,29H,7-8H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate?
tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 509.95 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155244915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).