About 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 78057767) has the molecular formula C29H25FN2O4S
and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 78057767 |
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| Molecular Formula | C29H25FN2O4S |
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| Molecular Weight | 516.59 g/mol |
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| Exact Mass | 516.15 |
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| IUPAC Name | 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | Cc1nsc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)c1NC(=O)OC(C)c1ccccc1 |
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| InChI | InChI=1S/C29H25FN2O4S/c1-17-25(31-28(35)36-18(2)19-6-4-3-5-7-19)26(37-32-17)23-13-10-21(16-24(23)30)20-8-11-22(12-9-20)29(14-15-29)27(33)34/h3-13,16,18H,14-15H2,1-2H3,(H,31,35)(H,33,34) |
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| InChIKey | STZYEPKRDYSDSH-UHFFFAOYSA-N |
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| XLogP | 7.35 |
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| TPSA | 88.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.59 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 78057767) is 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nsc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is STZYEPKRDYSDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4S/c1-17-25(31-28(35)36-18(2)19-6-4-3-5-7-19)26(37-32-17)23-13-10-21(16-24(23)30)20-8-11-22(12-9-20)29(14-15-29)27(33)34/h3-13,16,18H,14-15H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 516.59 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 78057767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).