1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea

C25H24ClN5O3S — CID 137100838

About 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea

1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 137100838) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 137100838
• Molecular Formula: C25H24ClN5O3S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CN(C)Cc1ccc2nc(NC(=O)N/N=C/c3ccc(OCc4ccc(Cl)cc4)cc3O)sc2c1
• InChI: InChI=1S/C25H24ClN5O3S/c1-31(2)14-17-5-10-21-23(11-17)35-25(28-21)29-24(33)30-27-13-18-6-9-20(12-22(18)32)34-15-16-3-7-19(26)8-4-16/h3-13,32H,14-15H2,1-2H3,(H2,28,29,30,33)/b27-13+
• InChIKey: OWXTZNAERPNOTL-UVHMKAGCSA-N
• XLogP: 5.45
• TPSA: 99.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (CID 137100838) is 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is CN(C)Cc1ccc2nc(NC(=O)N/N=C/c3ccc(OCc4ccc(Cl)cc4)cc3O)sc2c1.

What is the InChIKey of 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is OWXTZNAERPNOTL-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c1-31(2)14-17-5-10-21-23(11-17)35-25(28-21)29-24(33)30-27-13-18-6-9-20(12-22(18)32)34-15-16-3-7-19(26)8-4-16/h3-13,32H,14-15H2,1-2H3,(H2,28,29,30,33)/b27-13+.

What are the key properties of 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?

1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 510.02 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 137100838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).