2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide

C17H17ClN4O2S — CID 175836981

IUPAC2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide
SMILESCC(C)(C)n1cc(C(=O)c2nc(C(N)=NO)cs2)c2cc(Cl)ccc21
InChIInChI=1S/C17H17ClN4O2S/c1-17(2,3)22-7-11(10-6-9(18)4-5-13(10)22)14(23)16-20-12(8-25-16)15(19)21-24/h4-8,24H,1-3H3,(H2,19,21)
InChIKeyDUHALRMOGLXDQZ-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.83
Rot. Bonds3

About 2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide

2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide (PubChem CID 175836981) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide.

Molecular Properties

Compound Name2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide
PubChem CID175836981
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide
SMILESCC(C)(C)n1cc(C(=O)c2nc(C(N)=NO)cs2)c2cc(Cl)ccc21
InChIInChI=1S/C17H17ClN4O2S/c1-17(2,3)22-7-11(10-6-9(18)4-5-13(10)22)14(23)16-20-12(8-25-16)15(19)21-24/h4-8,24H,1-3H3,(H2,19,21)
InChIKeyDUHALRMOGLXDQZ-UHFFFAOYSA-N
XLogP3.83
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 155636535
5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
CID 155269980
[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate
CID 166829917
ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate
CID 168886969
2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
CID 150335551
methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497286
tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 160853162
3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid
CID 155664074
tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172766157
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163224874
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2,5-dichlorophenyl)methanone
CID 116585193

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide?
The IUPAC name of 2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide (CID 175836981) is 2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide.
What is the SMILES notation for 2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide?
The canonical SMILES for 2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide is CC(C)(C)n1cc(C(=O)c2nc(C(N)=NO)cs2)c2cc(Cl)ccc21.
What is the InChIKey of 2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide?
The InChIKey is DUHALRMOGLXDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-17(2,3)22-7-11(10-6-9(18)4-5-13(10)22)14(23)16-20-12(8-25-16)15(19)21-24/h4-8,24H,1-3H3,(H2,19,21).
What are the key properties of 2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide?
2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide has a molecular weight of 376.87 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide is sourced from PubChem (CID 175836981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).