10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C17H15ClN4OS — CID 3706066

IUPAC10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(NN=Cc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H15ClN4OS/c1-22-16(23)14-12-3-2-4-13(12)24-15(14)20-17(22)21-19-9-10-5-7-11(18)8-6-10/h5-9H,2-4H2,1H3,(H,20,21)
InChIKeyAPHIDUHBQLZORK-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.58
Rot. Bonds3

About 10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 3706066) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID3706066
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(NN=Cc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H15ClN4OS/c1-22-16(23)14-12-3-2-4-13(12)24-15(14)20-17(22)21-19-9-10-5-7-11(18)8-6-10/h5-9H,2-4H2,1H3,(H,20,21)
InChIKeyAPHIDUHBQLZORK-UHFFFAOYSA-N
XLogP3.58
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3705781
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
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-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1357424
N-(5-chloro-2-pyridinyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491253
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
11-(4-chlorophenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41032596
N-[2-(4-chlorophenyl)ethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3874138
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6371913
N-(3-chloro-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949396
N-(5-chloro-2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 112776377
3-amino-2-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5336497

Frequently Asked Questions

What is the IUPAC name of 10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 3706066) is 10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cn1c(NN=Cc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is APHIDUHBQLZORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-22-16(23)14-12-3-2-4-13(12)24-15(14)20-17(22)21-19-9-10-5-7-11(18)8-6-10/h5-9H,2-4H2,1H3,(H,20,21).
What are the key properties of 10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 358.85 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 3706066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).