(11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C35H27N3O5S — CID 124538736

IUPAC(11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C35H27N3O5S/c1-42-30-9-5-4-8-28(30)33-29-19-14-24-6-2-3-7-27(24)32(29)36-35-37(33)34(39)31(44-35)20-22-12-17-26(18-13-22)43-21-23-10-15-25(16-11-23)38(40)41/h2-13,15-18,20,33H,14,19,21H2,1H3/b31-20-/t33-/m1/s1
InChIKeyZBTFBCUDFJWSTQ-WXKAHTKJSA-N
MW601.68 g/mol
LogP5.81
Rot. Bonds7

About (11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124538736) has the molecular formula C35H27N3O5S and a molecular weight of 601.68 g/mol. Its IUPAC name is (11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name(11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID124538736
Molecular FormulaC35H27N3O5S
Molecular Weight601.68 g/mol
Exact Mass601.17
IUPAC Name(11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C35H27N3O5S/c1-42-30-9-5-4-8-28(30)33-29-19-14-24-6-2-3-7-27(24)32(29)36-35-37(33)34(39)31(44-35)20-22-12-17-26(18-13-22)43-21-23-10-15-25(16-11-23)38(40)41/h2-13,15-18,20,33H,14,19,21H2,1H3/b31-20-/t33-/m1/s1
InChIKeyZBTFBCUDFJWSTQ-WXKAHTKJSA-N
XLogP5.81
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Related Compounds

(11S,14E)-14-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597168
(14Z)-14-[(4-bromophenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 44838464
ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124529440
(11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597156
(11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597117
(11R,14Z)-14-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597038
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113685
(11S,14E)-14-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124600147
methyl 4-[[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoate
CID 23745544
(11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129443802
(14Z)-11-(2-methoxyphenyl)-14-[(3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 44838454
(11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124586885

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of (11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124538736) is (11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for (11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for (11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)c(=O)n31)c1ccccc1CC2.
What is the InChIKey of (11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is ZBTFBCUDFJWSTQ-WXKAHTKJSA-N. The full InChI is InChI=1S/C35H27N3O5S/c1-42-30-9-5-4-8-28(30)33-29-19-14-24-6-2-3-7-27(24)32(29)36-35-37(33)34(39)31(44-35)20-22-12-17-26(18-13-22)43-21-23-10-15-25(16-11-23)38(40)41/h2-13,15-18,20,33H,14,19,21H2,1H3/b31-20-/t33-/m1/s1.
What are the key properties of (11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 601.68 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14Z)-11-(2-methoxyphenyl)-14-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124538736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).