3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid

C24H26N4O5S — CID 175453600

IUPAC3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid
SMILES[H]/N=c1\sc2cc(C(=O)O)ccc2n1NC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C24H26N4O5S/c1-24(2,3)33-23(32)27(17-9-10-17)13-14-4-6-15(7-5-14)20(29)26-28-18-11-8-16(21(30)31)12-19(18)34-22(28)25/h4-8,11-12,17,25H,9-10,13H2,1-3H3,(H,26,29)(H,30,31)/b25-22-
InChIKeyKQGTVEIOZWUCKN-LVWGJNHUSA-N
MW482.56 g/mol
LogP4.16
Rot. Bonds6

About 3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid

3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid (PubChem CID 175453600) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid
PubChem CID175453600
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid
SMILES[H]/N=c1\sc2cc(C(=O)O)ccc2n1NC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C24H26N4O5S/c1-24(2,3)33-23(32)27(17-9-10-17)13-14-4-6-15(7-5-14)20(29)26-28-18-11-8-16(21(30)31)12-19(18)34-22(28)25/h4-8,11-12,17,25H,9-10,13H2,1-3H3,(H,26,29)(H,30,31)/b25-22-
InChIKeyKQGTVEIOZWUCKN-LVWGJNHUSA-N
XLogP4.16
TPSA124.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

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
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
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
2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 122649911
methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
CID 22502074
3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
CID 70087450
tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 18768905
tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate
CID 66896979
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-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate
CID 126583504
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid (CID 175453600) is 3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid is [H]/N=c1\sc2cc(C(=O)O)ccc2n1NC(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CC2)cc1.
What is the InChIKey of 3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is KQGTVEIOZWUCKN-LVWGJNHUSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-24(2,3)33-23(32)27(17-9-10-17)13-14-4-6-15(7-5-14)20(29)26-28-18-11-8-16(21(30)31)12-19(18)34-22(28)25/h4-8,11-12,17,25H,9-10,13H2,1-3H3,(H,26,29)(H,30,31)/b25-22-.
What are the key properties of 3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid?
3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 482.56 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 175453600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).