2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid

C17H13N3O5S2 — CID 135405692

IUPAC2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C17H13N3O5S2/c21-13(22)7-11(16(24)25)20-15(23)12(27-17(20)26)6-10-8-18-19-14(10)9-4-2-1-3-5-9/h1-6,8,11,23H,7H2,(H,21,22)(H,24,25)
InChIKeySJSFWUCAELNRRV-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.96
Rot. Bonds6

About 2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid

2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid (PubChem CID 135405692) has the molecular formula C17H13N3O5S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
PubChem CID135405692
Molecular FormulaC17H13N3O5S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC Name2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C17H13N3O5S2/c21-13(22)7-11(16(24)25)20-15(23)12(27-17(20)26)6-10-8-18-19-14(10)9-4-2-1-3-5-9/h1-6,8,11,23H,7H2,(H,21,22)(H,24,25)
InChIKeySJSFWUCAELNRRV-UHFFFAOYSA-N
XLogP2.96
TPSA124.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135413175
(2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid
CID 137216986
4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione
CID 135518500
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 3852208
(2R)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 136859044
(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135562606
4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 136699306
3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 135490133
4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 135492612
3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135745665
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid
CID 135602442
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 4992086

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?
The IUPAC name of 2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid (CID 135405692) is 2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?
The canonical SMILES for 2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid is O=C(O)CC(C(=O)O)n1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?
The InChIKey is SJSFWUCAELNRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S2/c21-13(22)7-11(16(24)25)20-15(23)12(27-17(20)26)6-10-8-18-19-14(10)9-4-2-1-3-5-9/h1-6,8,11,23H,7H2,(H,21,22)(H,24,25).
What are the key properties of 2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?
2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid has a molecular weight of 403.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid is sourced from PubChem (CID 135405692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).