2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide

C28H28N4O4S2 — CID 135598874

IUPAC2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N/N=C(\CC)c3ccc(O)cc3)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C28H28N4O4S2/c1-3-22(17-8-12-19(33)13-9-17)30-31-24(34)16-37-28-29-26-25(21-6-5-7-23(21)38-26)27(35)32(28)18-10-14-20(15-11-18)36-4-2/h8-15,33H,3-7,16H2,1-2H3,(H,31,34)/b30-22+
InChIKeyLZOOTUOGLQREER-JBASAIQMSA-N
MW548.69 g/mol
LogP5.06
Rot. Bonds9

About 2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide

2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide (PubChem CID 135598874) has the molecular formula C28H28N4O4S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide.

Molecular Properties

Compound Name2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
PubChem CID135598874
Molecular FormulaC28H28N4O4S2
Molecular Weight548.69 g/mol
Exact Mass548.16
IUPAC Name2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N/N=C(\CC)c3ccc(O)cc3)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C28H28N4O4S2/c1-3-22(17-8-12-19(33)13-9-17)30-31-24(34)16-37-28-29-26-25(21-6-5-7-23(21)38-26)27(35)32(28)18-10-14-20(15-11-18)36-4-2/h8-15,33H,3-7,16H2,1-2H3,(H,31,34)/b30-22+
InChIKeyLZOOTUOGLQREER-JBASAIQMSA-N
XLogP5.06
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 5157972
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 135685590
N-[(4-ethoxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 5010348
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3542253
2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135685591
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135605937
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 4513088
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3487178
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 3490477
N-[(2,3-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4513250
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4513985

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
The IUPAC name of 2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide (CID 135598874) is 2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide.
What is the SMILES notation for 2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
The canonical SMILES for 2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C(\CC)c3ccc(O)cc3)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of 2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
The InChIKey is LZOOTUOGLQREER-JBASAIQMSA-N. The full InChI is InChI=1S/C28H28N4O4S2/c1-3-22(17-8-12-19(33)13-9-17)30-31-24(34)16-37-28-29-26-25(21-6-5-7-23(21)38-26)27(35)32(28)18-10-14-20(15-11-18)36-4-2/h8-15,33H,3-7,16H2,1-2H3,(H,31,34)/b30-22+.
What are the key properties of 2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide has a molecular weight of 548.69 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide is sourced from PubChem (CID 135598874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).