1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea

C23H23ClN4O3S — CID 142200748

IUPAC1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea
SMILESCc1cc(NC(=O)N(C)c2nc(Cl)c(C#N)s2)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C23H23ClN4O3S/c1-12(2)17-10-16(6-7-18(17)29)31-20-13(3)8-15(9-14(20)4)26-22(30)28(5)23-27-21(24)19(11-25)32-23/h6-10,12,29H,1-5H3,(H,26,30)
InChIKeyJLFRTZKGDWUSTG-UHFFFAOYSA-N
MW470.98 g/mol
LogP6.57
Rot. Bonds5

About 1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea

1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea (PubChem CID 142200748) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea.

Molecular Properties

Compound Name1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea
PubChem CID142200748
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea
SMILESCc1cc(NC(=O)N(C)c2nc(Cl)c(C#N)s2)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C23H23ClN4O3S/c1-12(2)17-10-16(6-7-18(17)29)31-20-13(3)8-15(9-14(20)4)26-22(30)28(5)23-27-21(24)19(11-25)32-23/h6-10,12,29H,1-5H3,(H,26,30)
InChIKeyJLFRTZKGDWUSTG-UHFFFAOYSA-N
XLogP6.57
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea?
The IUPAC name of 1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea (CID 142200748) is 1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea.
What is the SMILES notation for 1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea?
The canonical SMILES for 1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea is Cc1cc(NC(=O)N(C)c2nc(Cl)c(C#N)s2)cc(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea?
The InChIKey is JLFRTZKGDWUSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-12(2)17-10-16(6-7-18(17)29)31-20-13(3)8-15(9-14(20)4)26-22(30)28(5)23-27-21(24)19(11-25)32-23/h6-10,12,29H,1-5H3,(H,26,30).
What are the key properties of 1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea?
1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea has a molecular weight of 470.98 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-cyano-1,3-thiazol-2-yl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1-methylurea is sourced from PubChem (CID 142200748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).