3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate

C18H17N4O5S- — CID 4565903

IUPAC3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
SMILESCOc1ccc(-c2nn(CCC(=O)[O-])cc2C=C2SC(N)=NC2=O)cc1OC
InChIInChI=1S/C18H18N4O5S/c1-26-12-4-3-10(7-13(12)27-2)16-11(8-14-17(25)20-18(19)28-14)9-22(21-16)6-5-15(23)24/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)(H2,19,20,25)/p-1
InChIKeyRGJRHDUTZZCQDU-UHFFFAOYSA-M
MW401.42 g/mol
LogP0.64
Rot. Bonds7

About 3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate

3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate (PubChem CID 4565903) has the molecular formula C18H17N4O5S- and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
PubChem CID4565903
Molecular FormulaC18H17N4O5S-
Molecular Weight401.42 g/mol
Exact Mass401.09
IUPAC Name3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
SMILESCOc1ccc(-c2nn(CCC(=O)[O-])cc2C=C2SC(N)=NC2=O)cc1OC
InChIInChI=1S/C18H18N4O5S/c1-26-12-4-3-10(7-13(12)27-2)16-11(8-14-17(25)20-18(19)28-14)9-22(21-16)6-5-15(23)24/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)(H2,19,20,25)/p-1
InChIKeyRGJRHDUTZZCQDU-UHFFFAOYSA-M
XLogP0.64
TPSA131.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
CID 7041409
(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513247
(5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 7065444
(5Z)-2-amino-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1224854
3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 4099769
3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate
CID 2387165
(5E)-2-amino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1370496
methyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3655525
2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895675
(5E)-2-amino-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18529043
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
CID 7041410
(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2262638

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate?
The IUPAC name of 3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate (CID 4565903) is 3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for 3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate?
The canonical SMILES for 3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate is COc1ccc(-c2nn(CCC(=O)[O-])cc2C=C2SC(N)=NC2=O)cc1OC.
What is the InChIKey of 3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate?
The InChIKey is RGJRHDUTZZCQDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N4O5S/c1-26-12-4-3-10(7-13(12)27-2)16-11(8-14-17(25)20-18(19)28-14)9-22(21-16)6-5-15(23)24/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)(H2,19,20,25)/p-1.
What are the key properties of 3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate?
3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate has a molecular weight of 401.42 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 4565903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).