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

C21H15N3O3S2 — CID 137216986

IUPAC(2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid
SMILESO=C(O)[C@H](c1ccccc1)n1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C21H15N3O3S2/c25-19-16(11-15-12-22-23-17(15)13-7-3-1-4-8-13)29-21(28)24(19)18(20(26)27)14-9-5-2-6-10-14/h1-12,18,25H,(H,26,27)/t18-/m0/s1
InChIKeyVAJZZCAZLBBFQT-SFHVURJKSA-N
MW421.50 g/mol
LogP4.53
Rot. Bonds5

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

(2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid (PubChem CID 137216986) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid
PubChem CID137216986
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC Name(2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid
SMILESO=C(O)[C@H](c1ccccc1)n1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C21H15N3O3S2/c25-19-16(11-15-12-22-23-17(15)13-7-3-1-4-8-13)29-21(28)24(19)18(20(26)27)14-9-5-2-6-10-14/h1-12,18,25H,(H,26,27)/t18-/m0/s1
InChIKeyVAJZZCAZLBBFQT-SFHVURJKSA-N
XLogP4.53
TPSA87.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 136699306
2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135405692
4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione
CID 135518500
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-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135413175
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
CID 135679444
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 2873277
(2S)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 1202409
4-hydroxy-3-naphthalen-1-yl-5-[(Z)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazol-2-one
CID 135782674
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
CID 135783846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid (CID 137216986) is (2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid is O=C(O)[C@H](c1ccccc1)n1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S.
What is the InChIKey of (2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid?
The InChIKey is VAJZZCAZLBBFQT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c25-19-16(11-15-12-22-23-17(15)13-7-3-1-4-8-13)29-21(28)24(19)18(20(26)27)14-9-5-2-6-10-14/h1-12,18,25H,(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid?
(2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid has a molecular weight of 421.50 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 137216986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).