methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate

C15H14N4O4S2 — CID 139497197

IUPACmethyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(/C(=N\NS(C)(=O)=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C15H14N4O4S2/c1-23-15(20)12-8-24-14(17-12)13(18-19-25(2,21)22)10-7-16-11-6-4-3-5-9(10)11/h3-8,16,19H,1-2H3/b18-13-
InChIKeyWDRRHFJQUOFGAB-AQTBWJFISA-N
MW378.44 g/mol
LogP1.71
Rot. Bonds5

About methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate

methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497197) has the molecular formula C15H14N4O4S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate
PubChem CID139497197
Molecular FormulaC15H14N4O4S2
Molecular Weight378.44 g/mol
Exact Mass378.05
IUPAC Namemethyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(/C(=N\NS(C)(=O)=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C15H14N4O4S2/c1-23-15(20)12-8-24-14(17-12)13(18-19-25(2,21)22)10-7-16-11-6-4-3-5-9(10)11/h3-8,16,19H,1-2H3/b18-13-
InChIKeyWDRRHFJQUOFGAB-AQTBWJFISA-N
XLogP1.71
TPSA113.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 2-(6-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 156515469
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
methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 156795876
methyl 5-ethyl-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 159987848
lithium;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;hydroxide
CID 159302887
methyl 6-(1H-indole-3-carbonyl)pyrimidine-4-carboxylate
CID 148584588
methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 147153796
methyl 1-[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylate
CID 167179465
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
methyl 5-(1H-indole-3-carbonyl)pyridine-2-carboxylate
CID 139570456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate (CID 139497197) is methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(/C(=N\NS(C)(=O)=O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate?
The InChIKey is WDRRHFJQUOFGAB-AQTBWJFISA-N. The full InChI is InChI=1S/C15H14N4O4S2/c1-23-15(20)12-8-24-14(17-12)13(18-19-25(2,21)22)10-7-16-11-6-4-3-5-9(10)11/h3-8,16,19H,1-2H3/b18-13-.
What are the key properties of methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).