1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C10H9ClF3N5OS2 — CID 31074946

IUPAC1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1nc(CCNC(=O)Nc2nnc(C(F)(F)F)s2)sc1Cl
InChIInChI=1S/C10H9ClF3N5OS2/c1-4-6(11)21-5(16-4)2-3-15-8(20)17-9-19-18-7(22-9)10(12,13)14/h2-3H2,1H3,(H2,15,17,19,20)
InChIKeyJKHGDDONHMGSCR-UHFFFAOYSA-N
MW371.80 g/mol
LogP3.34
Rot. Bonds4

About 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 31074946) has the molecular formula C10H9ClF3N5OS2 and a molecular weight of 371.80 g/mol. Its IUPAC name is 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID31074946
Molecular FormulaC10H9ClF3N5OS2
Molecular Weight371.80 g/mol
Exact Mass370.99
IUPAC Name1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1nc(CCNC(=O)Nc2nnc(C(F)(F)F)s2)sc1Cl
InChIInChI=1S/C10H9ClF3N5OS2/c1-4-6(11)21-5(16-4)2-3-15-8(20)17-9-19-18-7(22-9)10(12,13)14/h2-3H2,1H3,(H2,15,17,19,20)
InChIKeyJKHGDDONHMGSCR-UHFFFAOYSA-N
XLogP3.34
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 31074946) is 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is Cc1nc(CCNC(=O)Nc2nnc(C(F)(F)F)s2)sc1Cl.
What is the InChIKey of 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is JKHGDDONHMGSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N5OS2/c1-4-6(11)21-5(16-4)2-3-15-8(20)17-9-19-18-7(22-9)10(12,13)14/h2-3H2,1H3,(H2,15,17,19,20).
What are the key properties of 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 371.80 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 31074946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).