(13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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

C27H20ClN3O7S — CID 6209284

IUPAC(13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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
SMILESCC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3ccc(COc4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n12
InChIInChI=1S/C27H20ClN3O7S/c1-14(32)23-24-18-5-3-4-6-20(18)38-27(23,2)29-26-30(24)25(33)22(39-26)12-16-8-9-17(37-16)13-36-21-10-7-15(28)11-19(21)31(34)35/h3-12,23-24H,13H2,1-2H3/b22-12+
InChIKeyPIOCSBHMIJQMNL-WSDLNYQXSA-N
MW565.99 g/mol
LogP4.01
Rot. Bonds6

About (13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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

(13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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 (PubChem CID 6209284) has the molecular formula C27H20ClN3O7S and a molecular weight of 565.99 g/mol. Its IUPAC name is (13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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.

Molecular Properties

Compound Name(13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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
PubChem CID6209284
Molecular FormulaC27H20ClN3O7S
Molecular Weight565.99 g/mol
Exact Mass565.07
IUPAC Name(13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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
SMILESCC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3ccc(COc4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n12
InChIInChI=1S/C27H20ClN3O7S/c1-14(32)23-24-18-5-3-4-6-20(18)38-27(23,2)29-26-30(24)25(33)22(39-26)12-16-8-9-17(37-16)13-36-21-10-7-15(28)11-19(21)31(34)35/h3-12,23-24H,13H2,1-2H3/b22-12+
InChIKeyPIOCSBHMIJQMNL-WSDLNYQXSA-N
XLogP4.01
TPSA126.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.99
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]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 98661118
(1S,9R,13E,16S)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 98669732
(1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 98206740
methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]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 4773103
(1S,9R,16S)-16-acetyl-13-[[5-(2-chlorophenyl)furan-2-yl]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 129444459
(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 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3541127
methyl (5R)-2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442718
(1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]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 129443890
ethyl (2Z)-2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6015961
(1R,9S,13Z,16R)-16-acetyl-13-benzylidene-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 98149127
methyl 13-[[5-(3-chlorophenyl)furan-2-yl]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 5002952

Frequently Asked Questions

What is the IUPAC name of (13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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?
The IUPAC name of (13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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 6209284) is (13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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.
What is the SMILES notation for (13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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?
The canonical SMILES for (13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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 is CC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3ccc(COc4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n12.
What is the InChIKey of (13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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?
The InChIKey is PIOCSBHMIJQMNL-WSDLNYQXSA-N. The full InChI is InChI=1S/C27H20ClN3O7S/c1-14(32)23-24-18-5-3-4-6-20(18)38-27(23,2)29-26-30(24)25(33)22(39-26)12-16-8-9-17(37-16)13-36-21-10-7-15(28)11-19(21)31(34)35/h3-12,23-24H,13H2,1-2H3/b22-12+.
What are the key properties of (13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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?
(13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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 has a molecular weight of 565.99 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]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 is sourced from PubChem (CID 6209284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).