methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C14H10IN3O5S — CID 156795876

IUPACmethyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2c[nH]c3cc(N(O)I=O)ccc23)n1
InChIInChI=1S/C14H10IN3O5S/c1-23-14(20)11-6-24-13(17-11)12(19)9-5-16-10-4-7(18(22)15-21)2-3-8(9)10/h2-6,16,22H,1H3
InChIKeyOJHARHKMFGEHKQ-UHFFFAOYSA-N
MW459.22 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 156795876) has the molecular formula C14H10IN3O5S and a molecular weight of 459.22 g/mol. Its IUPAC name is methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID156795876
Molecular FormulaC14H10IN3O5S
Molecular Weight459.22 g/mol
Exact Mass458.94
IUPAC Namemethyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2c[nH]c3cc(N(O)I=O)ccc23)n1
InChIInChI=1S/C14H10IN3O5S/c1-23-14(20)11-6-24-13(17-11)12(19)9-5-16-10-4-7(18(22)15-21)2-3-8(9)10/h2-6,16,22H,1H3
InChIKeyOJHARHKMFGEHKQ-UHFFFAOYSA-N
XLogP3.07
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.22
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(6-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 156515469
methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 147153796
methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate
CID 139497197
1H-indol-3-yl-(4-methyl-1,3-thiazol-2-yl)methanone
CID 146238804
2-[2-(dimethylamino)ethoxy]ethyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 156515524
4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
CID 84770279
(4-ethylsulfanyl-1,3-thiazol-2-yl)-(6-fluoro-1H-indol-3-yl)methanone
CID 156529338
(6-fluoro-1H-indol-3-yl)-[4-[(1S)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone;sulfane
CID 160579976
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
[4-[(1S)-1-aminopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;methane
CID 161081199
methyl 1-[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylate
CID 167179465
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate
CID 155213732

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 156795876) is methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2c[nH]c3cc(N(O)I=O)ccc23)n1.
What is the InChIKey of methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OJHARHKMFGEHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O5S/c1-23-14(20)11-6-24-13(17-11)12(19)9-5-16-10-4-7(18(22)15-21)2-3-8(9)10/h2-6,16,22H,1H3.
What are the key properties of methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 459.22 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156795876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).