1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea

C28H25Cl2F3N4O2S — CID 20815224

IUPAC1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea
SMILESCc1cc(NC(=O)NCCCn2c(-c3ccc(OC(F)(F)F)cc3)cs/c2=N\Cc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C28H25Cl2F3N4O2S/c1-18-15-22(9-12-24(18)30)36-26(38)34-13-2-14-37-25(20-5-10-23(11-6-20)39-28(31,32)33)17-40-27(37)35-16-19-3-7-21(29)8-4-19/h3-12,15,17H,2,13-14,16H2,1H3,(H2,34,36,38)/b35-27-
InChIKeyCEQRTVXILUSTCL-LSWMGQQCSA-N
MW609.50 g/mol
LogP8.04
Rot. Bonds9

About 1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea

1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea (PubChem CID 20815224) has the molecular formula C28H25Cl2F3N4O2S and a molecular weight of 609.50 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea
PubChem CID20815224
Molecular FormulaC28H25Cl2F3N4O2S
Molecular Weight609.50 g/mol
Exact Mass608.10
IUPAC Name1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea
SMILESCc1cc(NC(=O)NCCCn2c(-c3ccc(OC(F)(F)F)cc3)cs/c2=N\Cc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C28H25Cl2F3N4O2S/c1-18-15-22(9-12-24(18)30)36-26(38)34-13-2-14-37-25(20-5-10-23(11-6-20)39-28(31,32)33)17-40-27(37)35-16-19-3-7-21(29)8-4-19/h3-12,15,17H,2,13-14,16H2,1H3,(H2,34,36,38)/b35-27-
InChIKeyCEQRTVXILUSTCL-LSWMGQQCSA-N
XLogP8.04
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.50
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea (CID 20815224) is 1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea is Cc1cc(NC(=O)NCCCn2c(-c3ccc(OC(F)(F)F)cc3)cs/c2=N\Cc2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
The InChIKey is CEQRTVXILUSTCL-LSWMGQQCSA-N. The full InChI is InChI=1S/C28H25Cl2F3N4O2S/c1-18-15-22(9-12-24(18)30)36-26(38)34-13-2-14-37-25(20-5-10-23(11-6-20)39-28(31,32)33)17-40-27(37)35-16-19-3-7-21(29)8-4-19/h3-12,15,17H,2,13-14,16H2,1H3,(H2,34,36,38)/b35-27-.
What are the key properties of 1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea has a molecular weight of 609.50 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea is sourced from PubChem (CID 20815224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).