(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate

C23H19BrN3O5S- — CID 59038374

About (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate

(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate (PubChem CID 59038374) has the molecular formula C23H19BrN3O5S- and a molecular weight of 529.39 g/mol. Its IUPAC name is (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate.

Molecular Properties

• Compound Name: (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
• PubChem CID: 59038374
• Molecular Formula: C23H19BrN3O5S-
• Molecular Weight: 529.39 g/mol
• Exact Mass: 528.02
• IUPAC Name: (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
• SMILES: Cc1nc(C)c(/C=C(\NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Br)C(=O)[O-])s1
• InChI: InChI=1S/C23H20BrN3O5S/c1-12-20(33-13(2)26-12)10-19(23(31)32)27-22(30)17-7-6-15(9-18(17)24)21(29)25-11-14-4-3-5-16(28)8-14/h3-10,28H,11H2,1-2H3,(H,25,29)(H,27,30)(H,31,32)/p-1/b19-10-
• InChIKey: GUEOVEQUJUNHGZ-GRSHGNNSSA-M
• XLogP: 2.68
• TPSA: 131.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?

The IUPAC name of (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate (CID 59038374) is (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate.

What is the SMILES notation for (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?

The canonical SMILES for (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate is Cc1nc(C)c(/C=C(\NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Br)C(=O)[O-])s1.

What is the InChIKey of (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?

The InChIKey is GUEOVEQUJUNHGZ-GRSHGNNSSA-M. The full InChI is InChI=1S/C23H20BrN3O5S/c1-12-20(33-13(2)26-12)10-19(23(31)32)27-22(30)17-7-6-15(9-18(17)24)21(29)25-11-14-4-3-5-16(28)8-14/h3-10,28H,11H2,1-2H3,(H,25,29)(H,27,30)(H,31,32)/p-1/b19-10-.

What are the key properties of (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate?

(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate has a molecular weight of 529.39 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 59038374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).