1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea

C17H14Cl2FN3OS — CID 2817945

IUPAC1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
SMILESCC1CN=C(N(C(=O)Nc2cccc(Cl)c2)c2ccc(F)c(Cl)c2)S1
InChIInChI=1S/C17H14Cl2FN3OS/c1-10-9-21-17(25-10)23(13-5-6-15(20)14(19)8-13)16(24)22-12-4-2-3-11(18)7-12/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyWFUONJZPYMWRSB-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.66
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea (PubChem CID 2817945) has the molecular formula C17H14Cl2FN3OS and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
PubChem CID2817945
Molecular FormulaC17H14Cl2FN3OS
Molecular Weight398.29 g/mol
Exact Mass397.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
SMILESCC1CN=C(N(C(=O)Nc2cccc(Cl)c2)c2ccc(F)c(Cl)c2)S1
InChIInChI=1S/C17H14Cl2FN3OS/c1-10-9-21-17(25-10)23(13-5-6-15(20)14(19)8-13)16(24)22-12-4-2-3-11(18)7-12/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyWFUONJZPYMWRSB-UHFFFAOYSA-N
XLogP5.66
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea (CID 2817945) is 1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea is CC1CN=C(N(C(=O)Nc2cccc(Cl)c2)c2ccc(F)c(Cl)c2)S1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea?
The InChIKey is WFUONJZPYMWRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3OS/c1-10-9-21-17(25-10)23(13-5-6-15(20)14(19)8-13)16(24)22-12-4-2-3-11(18)7-12/h2-8,10H,9H2,1H3,(H,22,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea has a molecular weight of 398.29 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 2817945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).