About tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate
tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate (PubChem CID 155783793) has the molecular formula C25H23FN4O4S
and a molecular weight of 494.55 g/mol. Its IUPAC name is tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate |
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| PubChem CID | 155783793 |
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| Molecular Formula | C25H23FN4O4S |
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| Molecular Weight | 494.55 g/mol |
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| Exact Mass | 494.14 |
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| IUPAC Name | tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N(CCF)c1ccc(-c2ccc(-c3nc4ccc([N+](=O)[O-])cc4s3)cc2)cn1 |
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| InChI | InChI=1S/C25H23FN4O4S/c1-25(2,3)34-24(31)29(13-12-26)22-11-8-18(15-27-22)16-4-6-17(7-5-16)23-28-20-10-9-19(30(32)33)14-21(20)35-23/h4-11,14-15H,12-13H2,1-3H3 |
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| InChIKey | YSDIBVLXFWYZJU-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 98.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.55 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate (CID 155783793) is tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)N(CCF)c1ccc(-c2ccc(-c3nc4ccc([N+](=O)[O-])cc4s3)cc2)cn1.
What is the InChIKey of tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate?
The InChIKey is YSDIBVLXFWYZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-25(2,3)34-24(31)29(13-12-26)22-11-8-18(15-27-22)16-4-6-17(7-5-16)23-28-20-10-9-19(30(32)33)14-21(20)35-23/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate?
tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate has a molecular weight of 494.55 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoroethyl)-N-[5-[4-(6-nitro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 155783793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).