About ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride
ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride (PubChem CID 70008542) has the molecular formula C27H27ClN4O5S2
and a molecular weight of 587.12 g/mol. Its IUPAC name is ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride.
Molecular Properties
| Compound Name | ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride |
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| PubChem CID | 70008542 |
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| Molecular Formula | C27H27ClN4O5S2 |
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| Molecular Weight | 587.12 g/mol |
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| Exact Mass | 586.11 |
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| IUPAC Name | ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride |
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| SMILES | Cl.[H]/N=C(\N)c1ccc(S(=O)Cc2nc3cc(OC(=O)N(CCC(=O)OCC)c4ccccc4)ccc3s2)cc1 |
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| InChI | InChI=1S/C27H26N4O5S2.ClH/c1-2-35-25(32)14-15-31(19-6-4-3-5-7-19)27(33)36-20-10-13-23-22(16-20)30-24(37-23)17-38(34)21-11-8-18(9-12-21)26(28)29;/h3-13,16H,2,14-15,17H2,1H3,(H3,28,29);1H |
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| InChIKey | CWJYOKRBSFXXGZ-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 135.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.12 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride (CID 70008542) is ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(S(=O)Cc2nc3cc(OC(=O)N(CCC(=O)OCC)c4ccccc4)ccc3s2)cc1.
What is the InChIKey of ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride?
The InChIKey is CWJYOKRBSFXXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S2.ClH/c1-2-35-25(32)14-15-31(19-6-4-3-5-7-19)27(33)36-20-10-13-23-22(16-20)30-24(37-23)17-38(34)21-11-8-18(9-12-21)26(28)29;/h3-13,16H,2,14-15,17H2,1H3,(H3,28,29);1H.
What are the key properties of ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride?
ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride has a molecular weight of 587.12 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride is sourced from PubChem (CID 70008542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).