tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate

C24H24ClF3N4O4S — CID 142261275

IUPACtert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C24H24ClF3N4O4S/c1-23(2,3)36-22(34)30-10-4-12-32-18(15-5-7-17(8-6-15)35-24(26,27)28)14-37-21(32)31-20(33)16-9-11-29-19(25)13-16/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,30,34)/b31-21-
InChIKeyDHIVSMBJSNZODK-YQYKVWLJSA-N
MW556.99 g/mol
LogP5.82
Rot. Bonds7

About tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate

tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate (PubChem CID 142261275) has the molecular formula C24H24ClF3N4O4S and a molecular weight of 556.99 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate
PubChem CID142261275
Molecular FormulaC24H24ClF3N4O4S
Molecular Weight556.99 g/mol
Exact Mass556.12
IUPAC Nametert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C24H24ClF3N4O4S/c1-23(2,3)36-22(34)30-10-4-12-32-18(15-5-7-17(8-6-15)35-24(26,27)28)14-37-21(32)31-20(33)16-9-11-29-19(25)13-16/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,30,34)/b31-21-
InChIKeyDHIVSMBJSNZODK-YQYKVWLJSA-N
XLogP5.82
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.99
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate (CID 142261275) is tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\C(=O)c1ccnc(Cl)c1.
What is the InChIKey of tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate?
The InChIKey is DHIVSMBJSNZODK-YQYKVWLJSA-N. The full InChI is InChI=1S/C24H24ClF3N4O4S/c1-23(2,3)36-22(34)30-10-4-12-32-18(15-5-7-17(8-6-15)35-24(26,27)28)14-37-21(32)31-20(33)16-9-11-29-19(25)13-16/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,30,34)/b31-21-.
What are the key properties of tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate?
tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate has a molecular weight of 556.99 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate is sourced from PubChem (CID 142261275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).