1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea

C20H23ClFN3O3S — CID 118344512

About 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea

1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea (PubChem CID 118344512) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea
• PubChem CID: 118344512
• Molecular Formula: C20H23ClFN3O3S
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.11
• IUPAC Name: 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea
• SMILES: C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)NCCF
• InChI: InChI=1S/C20H23ClFN3O3S/c1-13(25-19(26)23-9-8-22)2-6-16-11-24-20(29-16)28-18-7-5-15(10-17(18)21)27-12-14-3-4-14/h2,5-7,10-11,13-14H,3-4,8-9,12H2,1H3,(H2,23,25,26)/b6-2+/t13-/m0/s1
• InChIKey: QXBKNPIVMFRKEU-NHEDYWLLSA-N
• XLogP: 5.05
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea?

The IUPAC name of 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea (CID 118344512) is 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea.

What is the SMILES notation for 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea?

The canonical SMILES for 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea is C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)NCCF.

What is the InChIKey of 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea?

The InChIKey is QXBKNPIVMFRKEU-NHEDYWLLSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c1-13(25-19(26)23-9-8-22)2-6-16-11-24-20(29-16)28-18-7-5-15(10-17(18)21)27-12-14-3-4-14/h2,5-7,10-11,13-14H,3-4,8-9,12H2,1H3,(H2,23,25,26)/b6-2+/t13-/m0/s1.

What are the key properties of 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea?

1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea has a molecular weight of 439.94 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea is sourced from PubChem (CID 118344512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).