(2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid

C13H14N4O3S — CID 43842663

IUPAC(2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid
SMILESC/C(=N\Nc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)O
InChIInChI=1S/C13H14N4O3S/c1-6(12(19)20)16-17-13-14-10(18)9-7-4-2-3-5-8(7)21-11(9)15-13/h2-5H2,1H3,(H,19,20)(H2,14,15,17,18)/b16-6+
InChIKeyLCRAMAULHLEZQN-OMCISZLKSA-N
MW306.35 g/mol
LogP1.74
Rot. Bonds3

About (2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid

(2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid (PubChem CID 43842663) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is (2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid
PubChem CID43842663
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name(2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid
SMILESC/C(=N\Nc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)O
InChIInChI=1S/C13H14N4O3S/c1-6(12(19)20)16-17-13-14-10(18)9-7-4-2-3-5-8(7)21-11(9)15-13/h2-5H2,1H3,(H,19,20)(H2,14,15,17,18)/b16-6+
InChIKeyLCRAMAULHLEZQN-OMCISZLKSA-N
XLogP1.74
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.74
H-Bond Donors ≤ 53
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

ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate
CID 21178212
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6371913
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 13303543
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025660
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925
2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 880416
2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid
CID 16640307
(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
CID 158018333
(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 41176301
(2R)-N-cyclopentyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7240595

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid?
The IUPAC name of (2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid (CID 43842663) is (2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid.
What is the SMILES notation for (2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid?
The canonical SMILES for (2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid is C/C(=N\Nc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)O.
What is the InChIKey of (2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid?
The InChIKey is LCRAMAULHLEZQN-OMCISZLKSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-6(12(19)20)16-17-13-14-10(18)9-7-4-2-3-5-8(7)21-11(9)15-13/h2-5H2,1H3,(H,19,20)(H2,14,15,17,18)/b16-6+.
What are the key properties of (2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid?
(2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid has a molecular weight of 306.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid is sourced from PubChem (CID 43842663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).