(2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate

C17H15N4O3S2- — CID 135748195

IUPAC(2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate
SMILESCO/N=C(/C(=O)[O-])c1csc(/N=C2/CC(c3ccc(SC)cc3)=NN2)c1
InChIInChI=1S/C17H16N4O3S2/c1-24-21-16(17(22)23)11-7-15(26-9-11)18-14-8-13(19-20-14)10-3-5-12(25-2)6-4-10/h3-7,9H,8H2,1-2H3,(H,18,20)(H,22,23)/p-1/b21-16+
InChIKeyFMPCHNOJYPAANF-LTGZKZEYSA-M
MW387.47 g/mol
LogP2.00
Rot. Bonds6

About (2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate

(2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate (PubChem CID 135748195) has the molecular formula C17H15N4O3S2- and a molecular weight of 387.47 g/mol. Its IUPAC name is (2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate.

Molecular Properties

Compound Name(2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate
PubChem CID135748195
Molecular FormulaC17H15N4O3S2-
Molecular Weight387.47 g/mol
Exact Mass387.06
IUPAC Name(2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate
SMILESCO/N=C(/C(=O)[O-])c1csc(/N=C2/CC(c3ccc(SC)cc3)=NN2)c1
InChIInChI=1S/C17H16N4O3S2/c1-24-21-16(17(22)23)11-7-15(26-9-11)18-14-8-13(19-20-14)10-3-5-12(25-2)6-4-10/h3-7,9H,8H2,1-2H3,(H,18,20)(H,22,23)/p-1/b21-16+
InChIKeyFMPCHNOJYPAANF-LTGZKZEYSA-M
XLogP2.00
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate?
The IUPAC name of (2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate (CID 135748195) is (2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate.
What is the SMILES notation for (2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate?
The canonical SMILES for (2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate is CO/N=C(/C(=O)[O-])c1csc(/N=C2/CC(c3ccc(SC)cc3)=NN2)c1.
What is the InChIKey of (2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate?
The InChIKey is FMPCHNOJYPAANF-LTGZKZEYSA-M. The full InChI is InChI=1S/C17H16N4O3S2/c1-24-21-16(17(22)23)11-7-15(26-9-11)18-14-8-13(19-20-14)10-3-5-12(25-2)6-4-10/h3-7,9H,8H2,1-2H3,(H,18,20)(H,22,23)/p-1/b21-16+.
What are the key properties of (2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate?
(2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate has a molecular weight of 387.47 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methoxyimino-2-[5-[(Z)-[3-(4-methylsulfanylphenyl)-1,4-dihydropyrazol-5-ylidene]amino]thiophen-3-yl]acetate is sourced from PubChem (CID 135748195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).