S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate

C26H29ClN2O5S — CID 127044752

IUPACS-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
SMILESCO/N=C(\Cl)CCC/C=C(\c1cc(C)c(OC)c(C(=O)SC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C26H29ClN2O5S/c1-15-11-17(13-20(23(15)32-4)25(30)35-6)19(9-7-8-10-22(27)28-33-5)18-12-16(2)24-21(14-18)29(3)26(31)34-24/h9,11-14H,7-8,10H2,1-6H3/b19-9+,28-22-
InChIKeyNFSVJQIMGDIFSY-MCPDHPEYSA-N
MW517.05 g/mol
LogP6.06
Rot. Bonds9

About S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate

S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate (PubChem CID 127044752) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
PubChem CID127044752
Molecular FormulaC26H29ClN2O5S
Molecular Weight517.05 g/mol
Exact Mass516.15
IUPAC NameS-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
SMILESCO/N=C(\Cl)CCC/C=C(\c1cc(C)c(OC)c(C(=O)SC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C26H29ClN2O5S/c1-15-11-17(13-20(23(15)32-4)25(30)35-6)19(9-7-8-10-22(27)28-33-5)18-12-16(2)24-21(14-18)29(3)26(31)34-24/h9,11-14H,7-8,10H2,1-6H3/b19-9+,28-22-
InChIKeyNFSVJQIMGDIFSY-MCPDHPEYSA-N
XLogP6.06
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?
The IUPAC name of S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate (CID 127044752) is S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate.
What is the SMILES notation for S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?
The canonical SMILES for S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate is CO/N=C(\Cl)CCC/C=C(\c1cc(C)c(OC)c(C(=O)SC)c1)c1cc(C)c2oc(=O)n(C)c2c1.
What is the InChIKey of S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?
The InChIKey is NFSVJQIMGDIFSY-MCPDHPEYSA-N. The full InChI is InChI=1S/C26H29ClN2O5S/c1-15-11-17(13-20(23(15)32-4)25(30)35-6)19(9-7-8-10-22(27)28-33-5)18-12-16(2)24-21(14-18)29(3)26(31)34-24/h9,11-14H,7-8,10H2,1-6H3/b19-9+,28-22-.
What are the key properties of S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?
S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate has a molecular weight of 517.05 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyiminohex-1-enyl]-2-methoxy-3-methylbenzenecarbothioate is sourced from PubChem (CID 127044752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).