1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea

C20H20ClN3O3S — CID 121123334

IUPAC1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2sc(-c3ccccc3Cl)nc2C)cc1OC
InChIInChI=1S/C20H20ClN3O3S/c1-12-18(28-19(23-12)14-6-4-5-7-15(14)21)11-22-20(25)24-13-8-9-16(26-2)17(10-13)27-3/h4-10H,11H2,1-3H3,(H2,22,24,25)
InChIKeyIAEOTPACLIVAGH-UHFFFAOYSA-N
MW417.92 g/mol
LogP5.11
Rot. Bonds6

About 1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea

1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea (PubChem CID 121123334) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
PubChem CID121123334
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2sc(-c3ccccc3Cl)nc2C)cc1OC
InChIInChI=1S/C20H20ClN3O3S/c1-12-18(28-19(23-12)14-6-4-5-7-15(14)21)11-22-20(25)24-13-8-9-16(26-2)17(10-13)27-3/h4-10H,11H2,1-3H3,(H2,22,24,25)
InChIKeyIAEOTPACLIVAGH-UHFFFAOYSA-N
XLogP5.11
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.92
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547310
1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 121123332
1-(3-chloro-4-methylphenyl)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea
CID 121123341
1-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea
CID 121123297
1-(3,4-dimethoxyphenyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea
CID 121122907
1-(3-chloro-4-methylphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547317
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 71795614
1-(3-methoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547272
1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-propan-2-ylurea
CID 71795664
1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 71795660
1-(3-fluorophenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547279
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(4-methoxyphenoxy)propanamide
CID 71795609

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea (CID 121123334) is 1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NCc2sc(-c3ccccc3Cl)nc2C)cc1OC.
What is the InChIKey of 1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is IAEOTPACLIVAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-12-18(28-19(23-12)14-6-4-5-7-15(14)21)11-22-20(25)24-13-8-9-16(26-2)17(10-13)27-3/h4-10H,11H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea?
1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 417.92 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 121123334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).