2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide

C27H25ClN4O2S2 — CID 4500418

IUPAC2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCC(C)c1ccc(C=NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1
InChIInChI=1S/C27H25ClN4O2S2/c1-16(2)18-8-6-17(7-9-18)14-29-31-23(33)15-35-27-30-25-24(21-4-3-5-22(21)36-25)26(34)32(27)20-12-10-19(28)11-13-20/h6-14,16H,3-5,15H2,1-2H3,(H,31,33)
InChIKeyXGMCGOJXDQKGNE-UHFFFAOYSA-N
MW537.11 g/mol
LogP5.96
Rot. Bonds7

About 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide

2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide (PubChem CID 4500418) has the molecular formula C27H25ClN4O2S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
PubChem CID4500418
Molecular FormulaC27H25ClN4O2S2
Molecular Weight537.11 g/mol
Exact Mass536.11
IUPAC Name2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCC(C)c1ccc(C=NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1
InChIInChI=1S/C27H25ClN4O2S2/c1-16(2)18-8-6-17(7-9-18)14-29-31-23(33)15-35-27-30-25-24(21-4-3-5-22(21)36-25)26(34)32(27)20-12-10-19(28)11-13-20/h6-14,16H,3-5,15H2,1-2H3,(H,31,33)
InChIKeyXGMCGOJXDQKGNE-UHFFFAOYSA-N
XLogP5.96
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.11
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide with MolForge

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Related Compounds

2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501466
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-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 4501823
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
CID 4500225
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 3490474
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 6879719
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 4813831
2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6868592
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-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5160831
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-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 5001015

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide (CID 4500418) is 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide is CC(C)c1ccc(C=NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1.
What is the InChIKey of 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?
The InChIKey is XGMCGOJXDQKGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2S2/c1-16(2)18-8-6-17(7-9-18)14-29-31-23(33)15-35-27-30-25-24(21-4-3-5-22(21)36-25)26(34)32(27)20-12-10-19(28)11-13-20/h6-14,16H,3-5,15H2,1-2H3,(H,31,33).
What are the key properties of 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide has a molecular weight of 537.11 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4500418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).