5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid

C31H36FN5O10S2 — CID 175347164

About 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid

5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 175347164) has the molecular formula C31H36FN5O10S2 and a molecular weight of 721.79 g/mol. Its IUPAC name is 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 175347164
• Molecular Formula: C31H36FN5O10S2
• Molecular Weight: 721.79 g/mol
• Exact Mass: 721.19
• IUPAC Name: 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
• SMILES: COc1ccc(CN(c2scnc2C(=O)O)S(=O)(=O)c2ccc(NC(=O)C=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(F)c2)cc1
• InChI: InChI=1S/C31H36FN5O10S2/c1-30(2,3)46-28(41)35-23(36-29(42)47-31(4,5)6)15-24(38)34-22-13-12-20(14-21(22)32)49(43,44)37(26-25(27(39)40)33-17-48-26)16-18-8-10-19(45-7)11-9-18/h8-15,17H,16H2,1-7H3,(H,34,38)(H,35,41)(H,36,42)(H,39,40)
• InChIKey: UEFPAWVLNWCFSH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 202.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.79
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid (CID 175347164) is 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid is COc1ccc(CN(c2scnc2C(=O)O)S(=O)(=O)c2ccc(NC(=O)C=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(F)c2)cc1.

What is the InChIKey of 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is UEFPAWVLNWCFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O10S2/c1-30(2,3)46-28(41)35-23(36-29(42)47-31(4,5)6)15-24(38)34-22-13-12-20(14-21(22)32)49(43,44)37(26-25(27(39)40)33-17-48-26)16-18-8-10-19(45-7)11-9-18/h8-15,17H,16H2,1-7H3,(H,34,38)(H,35,41)(H,36,42)(H,39,40).

What are the key properties of 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?

5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 721.79 g/mol, XLogP of 5.21, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175347164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).