2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C16H18N4O5S — CID 168622332

IUPAC2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOC(=O)c1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1N(C)C
InChIInChI=1S/C16H18N4O5S/c1-20(2)11-5-4-9(6-10(11)15(24)25-3)8-17-19-16-18-14(23)12(26-16)7-13(21)22/h4-6,8,12H,7H2,1-3H3,(H,21,22)(H,18,19,23)
InChIKeyKXHBYRNEPYWWEE-UHFFFAOYSA-N
MW378.41 g/mol
LogP0.94
Rot. Bonds6

About 2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622332) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622332
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOC(=O)c1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1N(C)C
InChIInChI=1S/C16H18N4O5S/c1-20(2)11-5-4-9(6-10(11)15(24)25-3)8-17-19-16-18-14(23)12(26-16)7-13(21)22/h4-6,8,12H,7H2,1-3H3,(H,21,22)(H,18,19,23)
InChIKeyKXHBYRNEPYWWEE-UHFFFAOYSA-N
XLogP0.94
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622465
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168619759
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622268
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990
2-[2-[(4-borono-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620092
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168622332) is 2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COC(=O)c1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1N(C)C.
What is the InChIKey of 2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is KXHBYRNEPYWWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-20(2)11-5-4-9(6-10(11)15(24)25-3)8-17-19-16-18-14(23)12(26-16)7-13(21)22/h4-6,8,12H,7H2,1-3H3,(H,21,22)(H,18,19,23).
What are the key properties of 2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 378.41 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).