About [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308347) has the molecular formula C28H28ClN3O3S2
and a molecular weight of 554.14 g/mol. Its IUPAC name is [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
Molecular Properties
| Compound Name | [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| PubChem CID | 58308347 |
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| Molecular Formula | C28H28ClN3O3S2 |
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| Molecular Weight | 554.14 g/mol |
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| Exact Mass | 553.13 |
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| IUPAC Name | [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| SMILES | CSc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S1(=O)CCCCC1 |
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| InChI | InChI=1S/C28H28ClN3O3S2/c1-32-28(35-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-30-32)27(33)22-12-13-24(36-2)26(25(22)29)31-37(34)14-6-3-7-15-37/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3 |
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| InChIKey | TXHOCZHVTSGJHK-UHFFFAOYSA-N |
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| XLogP | 7.04 |
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| TPSA | 73.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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 | 554.14 |
| LogP ≤ 5 | 7.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308347) is [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is CSc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is TXHOCZHVTSGJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3S2/c1-32-28(35-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-30-32)27(33)22-12-13-24(36-2)26(25(22)29)31-37(34)14-6-3-7-15-37/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3.
What are the key properties of [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 554.14 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).