2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid

C12H10ClN3O3S — CID 670949

IUPAC2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1SC(N=Cc2ccc(Cl)cc2)=NNC1=O
InChIInChI=1S/C12H10ClN3O3S/c13-8-3-1-7(2-4-8)6-14-12-16-15-11(19)9(20-12)5-10(17)18/h1-4,6,9H,5H2,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyRDVQFSSCCOYZOC-VIFPVBQESA-N
MW311.75 g/mol
LogP1.74
Rot. Bonds3

About 2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid

2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid (PubChem CID 670949) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid
PubChem CID670949
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1SC(N=Cc2ccc(Cl)cc2)=NNC1=O
InChIInChI=1S/C12H10ClN3O3S/c13-8-3-1-7(2-4-8)6-14-12-16-15-11(19)9(20-12)5-10(17)18/h1-4,6,9H,5H2,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyRDVQFSSCCOYZOC-VIFPVBQESA-N
XLogP1.74
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
2-[(5R)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136858495
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[[2-[(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
CID 135626169
2-[(2E,5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852241
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620883
4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid
CID 168620944
2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid
CID 13397039
3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135847123

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid?
The IUPAC name of 2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid (CID 670949) is 2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid?
The canonical SMILES for 2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid is O=C(O)C[C@@H]1SC(N=Cc2ccc(Cl)cc2)=NNC1=O.
What is the InChIKey of 2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid?
The InChIKey is RDVQFSSCCOYZOC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c13-8-3-1-7(2-4-8)6-14-12-16-15-11(19)9(20-12)5-10(17)18/h1-4,6,9H,5H2,(H,15,19)(H,17,18)/t9-/m0/s1.
What are the key properties of 2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid?
2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid has a molecular weight of 311.75 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid is sourced from PubChem (CID 670949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).