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

C16H12N3O3S2- — CID 135745665

IUPAC3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
SMILESO=C([O-])CCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C16H13N3O3S2/c20-13(21)6-7-19-15(22)12(24-16(19)23)8-11-9-17-18-14(11)10-4-2-1-3-5-10/h1-5,8-9,22H,6-7H2,(H,20,21)/p-1/b11-8+
InChIKeyZPCPRBNKBOLRGX-DHZHZOJOSA-M
MW358.42 g/mol
LogP2.00
Rot. Bonds5

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

3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate (PubChem CID 135745665) has the molecular formula C16H12N3O3S2- and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate.

Molecular Properties

Compound Name3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
PubChem CID135745665
Molecular FormulaC16H12N3O3S2-
Molecular Weight358.42 g/mol
Exact Mass358.03
IUPAC Name3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
SMILESO=C([O-])CCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C16H13N3O3S2/c20-13(21)6-7-19-15(22)12(24-16(19)23)8-11-9-17-18-14(11)10-4-2-1-3-5-10/h1-5,8-9,22H,6-7H2,(H,20,21)/p-1/b11-8+
InChIKeyZPCPRBNKBOLRGX-DHZHZOJOSA-M
XLogP2.00
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135405692
(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
4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 136699306
2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135413175
4-hydroxy-3-naphthalen-1-yl-5-[(Z)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazol-2-one
CID 135782674
10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
CID 135948375
6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135460372
3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione
CID 135619692
N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
CID 135732693

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The IUPAC name of 3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate (CID 135745665) is 3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate.
What is the SMILES notation for 3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The canonical SMILES for 3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate is O=C([O-])CCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S.
What is the InChIKey of 3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The InChIKey is ZPCPRBNKBOLRGX-DHZHZOJOSA-M. The full InChI is InChI=1S/C16H13N3O3S2/c20-13(21)6-7-19-15(22)12(24-16(19)23)8-11-9-17-18-14(11)10-4-2-1-3-5-10/h1-5,8-9,22H,6-7H2,(H,20,21)/p-1/b11-8+.
What are the key properties of 3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate has a molecular weight of 358.42 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate is sourced from PubChem (CID 135745665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).