1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea

C17H17Cl2N5O2S — CID 90829194

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea
SMILESCCOC(c1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1)n1ccnc1
InChIInChI=1S/C17H17Cl2N5O2S/c1-2-26-15(24-6-5-20-10-24)14-9-27-17(22-14)23-16(25)21-8-11-3-4-12(18)13(19)7-11/h3-7,9-10,15H,2,8H2,1H3,(H2,21,22,23,25)
InChIKeyDASJHCSXOFXJEX-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.55
Rot. Bonds7

About 1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 90829194) has the molecular formula C17H17Cl2N5O2S and a molecular weight of 426.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea
PubChem CID90829194
Molecular FormulaC17H17Cl2N5O2S
Molecular Weight426.33 g/mol
Exact Mass425.05
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea
SMILESCCOC(c1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1)n1ccnc1
InChIInChI=1S/C17H17Cl2N5O2S/c1-2-26-15(24-6-5-20-10-24)14-9-27-17(22-14)23-16(25)21-8-11-3-4-12(18)13(19)7-11/h3-7,9-10,15H,2,8H2,1H3,(H2,21,22,23,25)
InChIKeyDASJHCSXOFXJEX-UHFFFAOYSA-N
XLogP4.55
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea (CID 90829194) is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea is CCOC(c1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1)n1ccnc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is DASJHCSXOFXJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2S/c1-2-26-15(24-6-5-20-10-24)14-9-27-17(22-14)23-16(25)21-8-11-3-4-12(18)13(19)7-11/h3-7,9-10,15H,2,8H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea?
1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 426.33 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[ethoxy(imidazol-1-yl)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 90829194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).