6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C43H46N6O5S — CID 137127654

About 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 137127654) has the molecular formula C43H46N6O5S and a molecular weight of 758.95 g/mol. Its IUPAC name is 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 137127654
• Molecular Formula: C43H46N6O5S
• Molecular Weight: 758.95 g/mol
• Exact Mass: 758.33
• IUPAC Name: 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: C/C=c1/ccc(-c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCC)(C6)C5)c3C)c(C(=O)O)n2)c/c1=C(/C=N/O)C(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C43H46N6O5S/c1-6-27-12-13-28(16-30(27)32(18-45-53)37(50)48-39-47-34-10-8-9-11-35(34)55-39)33-15-14-29(36(46-33)38(51)52)31-17-44-49(26(31)3)25-42-20-40(4)19-41(5,21-42)23-43(22-40,24-42)54-7-2/h6,8-18,53H,7,19-25H2,1-5H3,(H,51,52)(H,47,48,50)/b27-6-,32-30+,45-18+
• InChIKey: RFMBBKCTTVKPJN-VSPZTDBKSA-N
• XLogP: 7.43
• TPSA: 151.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.95
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 137127654) is 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is C/C=c1/ccc(-c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCC)(C6)C5)c3C)c(C(=O)O)n2)c/c1=C(/C=N/O)C(=O)Nc1nc2ccccc2s1.

What is the InChIKey of 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is RFMBBKCTTVKPJN-VSPZTDBKSA-N. The full InChI is InChI=1S/C43H46N6O5S/c1-6-27-12-13-28(16-30(27)32(18-45-53)37(50)48-39-47-34-10-8-9-11-35(34)55-39)33-15-14-29(36(46-33)38(51)52)31-17-44-49(26(31)3)25-42-20-40(4)19-41(5,21-42)23-43(22-40,24-42)54-7-2/h6,8-18,53H,7,19-25H2,1-5H3,(H,51,52)(H,47,48,50)/b27-6-,32-30+,45-18+.

What are the key properties of 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 758.95 g/mol, XLogP of 7.43, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3E,4Z)-3-[(3E)-1-(1,3-benzothiazol-2-ylamino)-3-hydroxyimino-1-oxopropan-2-ylidene]-4-ethylidenecyclohexa-1,5-dien-1-yl]-3-[1-[(3-ethoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 137127654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).