3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C26H34ClN3O3S — CID 123904192

IUPAC3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCON=C1CCCC2c3cc(Cl)c(O)cc3CCC2C(C)C(CCC(=O)Nc2ncc(C)s2)C1
InChIInChI=1S/C26H34ClN3O3S/c1-15-14-28-26(34-15)29-25(32)10-8-17-11-19(30-33-3)5-4-6-21-20(16(17)2)9-7-18-12-24(31)23(27)13-22(18)21/h12-14,16-17,20-21,31H,4-11H2,1-3H3,(H,28,29,32)
InChIKeyGPIMQOBFUZCIAY-UHFFFAOYSA-N
MW504.10 g/mol
LogP6.70
Rot. Bonds5

About 3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 123904192) has the molecular formula C26H34ClN3O3S and a molecular weight of 504.10 g/mol. Its IUPAC name is 3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID123904192
Molecular FormulaC26H34ClN3O3S
Molecular Weight504.10 g/mol
Exact Mass503.20
IUPAC Name3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCON=C1CCCC2c3cc(Cl)c(O)cc3CCC2C(C)C(CCC(=O)Nc2ncc(C)s2)C1
InChIInChI=1S/C26H34ClN3O3S/c1-15-14-28-26(34-15)29-25(32)10-8-17-11-19(30-33-3)5-4-6-21-20(16(17)2)9-7-18-12-24(31)23(27)13-22(18)21/h12-14,16-17,20-21,31H,4-11H2,1-3H3,(H,28,29,32)
InChIKeyGPIMQOBFUZCIAY-UHFFFAOYSA-N
XLogP6.70
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.10
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 123904192) is 3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is CON=C1CCCC2c3cc(Cl)c(O)cc3CCC2C(C)C(CCC(=O)Nc2ncc(C)s2)C1.
What is the InChIKey of 3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is GPIMQOBFUZCIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O3S/c1-15-14-28-26(34-15)29-25(32)10-8-17-11-19(30-33-3)5-4-6-21-20(16(17)2)9-7-18-12-24(31)23(27)13-22(18)21/h12-14,16-17,20-21,31H,4-11H2,1-3H3,(H,28,29,32).
What are the key properties of 3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 504.10 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-hydroxy-14-methoxyimino-11-methyl-12-tricyclo[8.7.0.02,7]heptadeca-2,4,6-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 123904192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).