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

C28H28N4O5S2 — CID 135685590

IUPACN-[(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
SMILESCCOc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(OCC)c3O)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C28H28N4O5S2/c1-3-36-19-13-11-18(12-14-19)32-27(35)24-20-8-6-10-22(20)39-26(24)30-28(32)38-16-23(33)31-29-15-17-7-5-9-21(25(17)34)37-4-2/h5,7,9,11-15,34H,3-4,6,8,10,16H2,1-2H3,(H,31,33)/b29-15+
InChIKeySOMBYIXYTAIZMW-WKULSOCRSA-N
MW564.69 g/mol
LogP4.68
Rot. Bonds10

About 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

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 (PubChem CID 135685590) has the molecular formula C28H28N4O5S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135685590
Molecular FormulaC28H28N4O5S2
Molecular Weight564.69 g/mol
Exact Mass564.15
IUPAC NameN-[(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
SMILESCCOc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(OCC)c3O)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C28H28N4O5S2/c1-3-36-19-13-11-18(12-14-19)32-27(35)24-20-8-6-10-22(20)39-26(24)30-28(32)38-16-23(33)31-29-15-17-7-5-9-21(25(17)34)37-4-2/h5,7,9,11-15,34H,3-4,6,8,10,16H2,1-2H3,(H,31,33)/b29-15+
InChIKeySOMBYIXYTAIZMW-WKULSOCRSA-N
XLogP4.68
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[[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
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135752123
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
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
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
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
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-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 3490477
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
N-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4513261
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5190834
N-[(2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5183401

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(OCC)c3O)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of 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?
The InChIKey is SOMBYIXYTAIZMW-WKULSOCRSA-N. The full InChI is InChI=1S/C28H28N4O5S2/c1-3-36-19-13-11-18(12-14-19)32-27(35)24-20-8-6-10-22(20)39-26(24)30-28(32)38-16-23(33)31-29-15-17-7-5-9-21(25(17)34)37-4-2/h5,7,9,11-15,34H,3-4,6,8,10,16H2,1-2H3,(H,31,33)/b29-15+.
What are the key properties of 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?
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 has a molecular weight of 564.69 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135685590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).