methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate

C29H24N6O6S2 — CID 142391726

IUPACmethyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate
SMILESCO/N=C(/c1nc(C(=O)OC)cs1)c1c[nH]c2ccccc12.COC(=O)c1csc(/C(=N/O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C15H13N3O3S.C14H11N3O3S/c1-20-15(19)12-8-22-14(17-12)13(18-21-2)10-7-16-11-6-4-3-5-9(10)11;1-20-14(18)11-7-21-13(16-11)12(17-19)9-6-15-10-5-3-2-4-8(9)10/h3-8,16H,1-2H3;2-7,15,19H,1H3/b18-13+;17-12+
InChIKeyYTZKISLXFQJYIH-ZOPWNKGNSA-N
MW616.68 g/mol
LogP5.45
Rot. Bonds7

About methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate

methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate (PubChem CID 142391726) has the molecular formula C29H24N6O6S2 and a molecular weight of 616.68 g/mol. Its IUPAC name is methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate
PubChem CID142391726
Molecular FormulaC29H24N6O6S2
Molecular Weight616.68 g/mol
Exact Mass616.12
IUPAC Namemethyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate
SMILESCO/N=C(/c1nc(C(=O)OC)cs1)c1c[nH]c2ccccc12.COC(=O)c1csc(/C(=N/O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C15H13N3O3S.C14H11N3O3S/c1-20-15(19)12-8-22-14(17-12)13(18-21-2)10-7-16-11-6-4-3-5-9(10)11;1-20-14(18)11-7-21-13(16-11)12(17-19)9-6-15-10-5-3-2-4-8(9)10/h3-8,16H,1-2H3;2-7,15,19H,1H3/b18-13+;17-12+
InChIKeyYTZKISLXFQJYIH-ZOPWNKGNSA-N
XLogP5.45
TPSA164.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
3-(diaminomethylideneamino)propyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324928
ethyl 4-[[(E,2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-1,3-thiazole-2-carboxylate
CID 171343694
2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 163107558
bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium
CID 175203576
2-(4-{Acetyl-[2-(1h-indol-3-yl)-ethyl]-amino}-1-benzyl-piperidin-4-yl)-thiazole-4-carboxylic acid methyl ester
CID 10984120
methyl 2-(1H-indol-3-yl)-1,3-thiazole-4-carboxylate
CID 136988899
Methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate
CID 138977900
2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 4057251
2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
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2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 42780375
2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 42780388

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate (CID 142391726) is methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate is CO/N=C(/c1nc(C(=O)OC)cs1)c1c[nH]c2ccccc12.COC(=O)c1csc(/C(=N/O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YTZKISLXFQJYIH-ZOPWNKGNSA-N. The full InChI is InChI=1S/C15H13N3O3S.C14H11N3O3S/c1-20-15(19)12-8-22-14(17-12)13(18-21-2)10-7-16-11-6-4-3-5-9(10)11;1-20-14(18)11-7-21-13(16-11)12(17-19)9-6-15-10-5-3-2-4-8(9)10/h3-8,16H,1-2H3;2-7,15,19H,1H3/b18-13+;17-12+.
What are the key properties of methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 616.68 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142391726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).