1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea

C45H46Cl2F6N8O4S2 — CID 158103507

IUPAC1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea
SMILESCCNC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1.CNC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClF3N4O2S.C22H22ClF3N4O2S/c1-2-28-21(32)29-12-3-13-31-20(17-6-10-19(11-7-17)33-23(25,26)27)15-34-22(31)30-14-16-4-8-18(24)9-5-16;1-27-20(31)28-11-2-12-30-19(16-5-9-18(10-6-16)32-22(24,25)26)14-33-21(30)29-13-15-3-7-17(23)8-4-15/h4-11,15H,2-3,12-14H2,1H3,(H2,28,29,32);3-10,14H,2,11-13H2,1H3,(H2,27,28,31)/b30-22-;29-21-
InChIKeyFPOCIFXBOYHBOC-BQQGGXEOSA-N
MW1011.94 g/mol
LogP10.77
Rot. Bonds17

About 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea

1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea (PubChem CID 158103507) has the molecular formula C45H46Cl2F6N8O4S2 and a molecular weight of 1011.94 g/mol. Its IUPAC name is 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea
PubChem CID158103507
Molecular FormulaC45H46Cl2F6N8O4S2
Molecular Weight1011.94 g/mol
Exact Mass1010.24
IUPAC Name1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea
SMILESCCNC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1.CNC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClF3N4O2S.C22H22ClF3N4O2S/c1-2-28-21(32)29-12-3-13-31-20(17-6-10-19(11-7-17)33-23(25,26)27)15-34-22(31)30-14-16-4-8-18(24)9-5-16;1-27-20(31)28-11-2-12-30-19(16-5-9-18(10-6-16)32-22(24,25)26)14-33-21(30)29-13-15-3-7-17(23)8-4-15/h4-11,15H,2-3,12-14H2,1H3,(H2,28,29,32);3-10,14H,2,11-13H2,1H3,(H2,27,28,31)/b30-22-;29-21-
InChIKeyFPOCIFXBOYHBOC-BQQGGXEOSA-N
XLogP10.77
TPSA135.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.94
LogP ≤ 510.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea?
The IUPAC name of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea (CID 158103507) is 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea.
What is the SMILES notation for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea?
The canonical SMILES for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea is CCNC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1.CNC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea?
The InChIKey is FPOCIFXBOYHBOC-BQQGGXEOSA-N. The full InChI is InChI=1S/C23H24ClF3N4O2S.C22H22ClF3N4O2S/c1-2-28-21(32)29-12-3-13-31-20(17-6-10-19(11-7-17)33-23(25,26)27)15-34-22(31)30-14-16-4-8-18(24)9-5-16;1-27-20(31)28-11-2-12-30-19(16-5-9-18(10-6-16)32-22(24,25)26)14-33-21(30)29-13-15-3-7-17(23)8-4-15/h4-11,15H,2-3,12-14H2,1H3,(H2,28,29,32);3-10,14H,2,11-13H2,1H3,(H2,27,28,31)/b30-22-;29-21-.
What are the key properties of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea?
1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea has a molecular weight of 1011.94 g/mol, XLogP of 10.77, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-ethylurea;1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-methylurea is sourced from PubChem (CID 158103507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).