1-[(1E,3S)-1-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]penta-1,4-dien-3-yl]-3-(2-methoxyethyl)urea

C22H26ClN3O4S — CID 144549743

About 1-[(1E,3S)-1-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]penta-1,4-dien-3-yl]-3-(2-methoxyethyl)urea

1-[(1E,3S)-1-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]penta-1,4-dien-3-yl]-3-(2-methoxyethyl)urea (PubChem CID 144549743) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is 1-[(1E,3S)-1-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]penta-1,4-dien-3-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

• Compound Name: 1-[(1E,3S)-1-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]penta-1,4-dien-3-yl]-3-(2-methoxyethyl)urea
• PubChem CID: 144549743
• Molecular Formula: C22H26ClN3O4S
• Molecular Weight: 463.99 g/mol
• Exact Mass: 463.13
• IUPAC Name: 1-[(1E,3S)-1-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]penta-1,4-dien-3-yl]-3-(2-methoxyethyl)urea
• SMILES: C=C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)NCCOC
• InChI: InChI=1S/C22H26ClN3O4S/c1-3-16(26-21(27)24-10-11-28-2)6-8-18-13-25-22(31-18)30-20-9-7-17(12-19(20)23)29-14-15-4-5-15/h3,6-9,12-13,15-16H,1,4-5,10-11,14H2,2H3,(H2,24,26,27)/b8-6+/t16-/m0/s1
• InChIKey: NEWFTVZDQAHKKT-BVBGJJFLSA-N
• XLogP: 4.89
• TPSA: 81.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.99
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(1E,3S)-1-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]penta-1,4-dien-3-yl]-3-(2-methoxyethyl)urea (CID 144549743) is 1-[(1E,3S)-1-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]penta-1,4-dien-3-yl]-3-(2-methoxyethyl)urea.

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

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

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

The InChIKey is NEWFTVZDQAHKKT-BVBGJJFLSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-3-16(26-21(27)24-10-11-28-2)6-8-18-13-25-22(31-18)30-20-9-7-17(12-19(20)23)29-14-15-4-5-15/h3,6-9,12-13,15-16H,1,4-5,10-11,14H2,2H3,(H2,24,26,27)/b8-6+/t16-/m0/s1.

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

1-[(1E,3S)-1-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]penta-1,4-dien-3-yl]-3-(2-methoxyethyl)urea has a molecular weight of 463.99 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1E,3S)-1-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]penta-1,4-dien-3-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 144549743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).