2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H18N4O2S — CID 6371913

IUPAC2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(/C=N\Nc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C18H18N4O2S/c1-24-12-8-6-11(7-9-12)10-19-22-18-20-16(23)15-13-4-2-3-5-14(13)25-17(15)21-18/h6-10H,2-5H2,1H3,(H2,20,21,22,23)/b19-10-
InChIKeyXVGKFMQTXUUEGX-GRSHGNNSSA-N
MW354.44 g/mol
LogP3.32
Rot. Bonds4

About 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6371913) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6371913
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(/C=N\Nc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C18H18N4O2S/c1-24-12-8-6-11(7-9-12)10-19-22-18-20-16(23)15-13-4-2-3-5-14(13)25-17(15)21-18/h6-10H,2-5H2,1H3,(H2,20,21,22,23)/b19-10-
InChIKeyXVGKFMQTXUUEGX-GRSHGNNSSA-N
XLogP3.32
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
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

10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
(2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid
CID 43842663
ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate
CID 21178212
3-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135399287
N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2815045
N-[2-(4-methoxyphenyl)ethyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24595396
2-[[[(4-methoxyphenyl)-phenylmethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42918151
2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 13303543
N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 1460094
5-[(E)-2-(4-propoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555289
2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135509497

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6371913) is 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(/C=N\Nc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.
What is the InChIKey of 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XVGKFMQTXUUEGX-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-24-12-8-6-11(7-9-12)10-19-22-18-20-16(23)15-13-4-2-3-5-14(13)25-17(15)21-18/h6-10H,2-5H2,1H3,(H2,20,21,22,23)/b19-10-.
What are the key properties of 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 354.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6371913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).