methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate

C23H16Cl2N2O5S — CID 98647860

IUPACmethyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@]23Oc4ccccc4[C@H]2n2c(s/c(=C\c4cc(Cl)cc(Cl)c4O)c2=O)=N[C@@]13C
InChIInChI=1S/C23H16Cl2N2O5S/c1-22-17(20(30)31-2)23(22)18(12-5-3-4-6-14(12)32-23)27-19(29)15(33-21(27)26-22)8-10-7-11(24)9-13(25)16(10)28/h3-9,17-18,28H,1-2H3/b15-8-/t17-,18-,22+,23+/m1/s1
InChIKeyJSKDYXMZPOACEA-ZENBPXLASA-N
MW503.36 g/mol
LogP2.67
Rot. Bonds2

About methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate

methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate (PubChem CID 98647860) has the molecular formula C23H16Cl2N2O5S and a molecular weight of 503.36 g/mol. Its IUPAC name is methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
PubChem CID98647860
Molecular FormulaC23H16Cl2N2O5S
Molecular Weight503.36 g/mol
Exact Mass502.02
IUPAC Namemethyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@]23Oc4ccccc4[C@H]2n2c(s/c(=C\c4cc(Cl)cc(Cl)c4O)c2=O)=N[C@@]13C
InChIInChI=1S/C23H16Cl2N2O5S/c1-22-17(20(30)31-2)23(22)18(12-5-3-4-6-14(12)32-23)27-19(29)15(33-21(27)26-22)8-10-7-11(24)9-13(25)16(10)28/h3-9,17-18,28H,1-2H3/b15-8-/t17-,18-,22+,23+/m1/s1
InChIKeyJSKDYXMZPOACEA-ZENBPXLASA-N
XLogP2.67
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
CID 51552403
methyl (1R,2R,3R,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
CID 98310806
methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
CID 98647849
methyl (1S,9R,13E,16S)-13-[(2-chlorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98368776
methyl (1S,9S,13Z,16R)-13-[(4-chlorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 51707248
methyl (9S,13Z)-13-[(2-hydroxy-3-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 42917397
methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 99673958
methyl (1S,9R,13Z,16R)-13-[(2-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98149115
methyl (1S,9R,13Z,16S)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98149110
(1R,9S,13E,16R)-16-acetyl-13-[(2-chlorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98474494
methyl (1S,9S,13E,16S)-13-[(3-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 42556575
ethyl (1S,9R,13E,16R)-13-[(2-chlorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98658978

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
The IUPAC name of methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate (CID 98647860) is methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate is COC(=O)[C@H]1[C@]23Oc4ccccc4[C@H]2n2c(s/c(=C\c4cc(Cl)cc(Cl)c4O)c2=O)=N[C@@]13C.
What is the InChIKey of methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
The InChIKey is JSKDYXMZPOACEA-ZENBPXLASA-N. The full InChI is InChI=1S/C23H16Cl2N2O5S/c1-22-17(20(30)31-2)23(22)18(12-5-3-4-6-14(12)32-23)27-19(29)15(33-21(27)26-22)8-10-7-11(24)9-13(25)16(10)28/h3-9,17-18,28H,1-2H3/b15-8-/t17-,18-,22+,23+/m1/s1.
What are the key properties of methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate has a molecular weight of 503.36 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate is sourced from PubChem (CID 98647860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).