2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid

C24H24N4O4S — CID 164572066

IUPAC2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2nc3sc4cc(C(=O)O)ccc4n3n2)cc1)C1CC1
InChIInChI=1S/C24H24N4O4S/c1-24(2,3)32-23(31)27(17-9-10-17)13-14-4-6-15(7-5-14)20-25-22-28(26-20)18-11-8-16(21(29)30)12-19(18)33-22/h4-8,11-12,17H,9-10,13H2,1-3H3,(H,29,30)
InChIKeyLEBOKYWRXMEEPK-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.21
Rot. Bonds5

About 2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid

2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 164572066) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
PubChem CID164572066
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2nc3sc4cc(C(=O)O)ccc4n3n2)cc1)C1CC1
InChIInChI=1S/C24H24N4O4S/c1-24(2,3)32-23(31)27(17-9-10-17)13-14-4-6-15(7-5-14)20-25-22-28(26-20)18-11-8-16(21(29)30)12-19(18)33-22/h4-8,11-12,17H,9-10,13H2,1-3H3,(H,29,30)
InChIKeyLEBOKYWRXMEEPK-UHFFFAOYSA-N
XLogP5.21
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen
CID 164571905
3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid
CID 175453600
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl N-cyclopropyl-N-[[4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluorophenyl]methyl]carbamate
CID 167654098
2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 122649911
3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
CID 70087450
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 18768905
methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70868572
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
tert-butyl N-[[3-benzyl-1-(3-hydroxypropyl)indazol-6-yl]methyl]-N-cyclopropylcarbamate
CID 126583534
tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 58276376

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid (CID 164572066) is 2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid is CC(C)(C)OC(=O)N(Cc1ccc(-c2nc3sc4cc(C(=O)O)ccc4n3n2)cc1)C1CC1.
What is the InChIKey of 2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
The InChIKey is LEBOKYWRXMEEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-24(2,3)32-23(31)27(17-9-10-17)13-14-4-6-15(7-5-14)20-25-22-28(26-20)18-11-8-16(21(29)30)12-19(18)33-22/h4-8,11-12,17H,9-10,13H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 464.55 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 164572066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).