2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid

C20H19N3O5S — CID 89063864

IUPAC2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C20H19N3O5S/c1-20(2,3)28-19(27)21-13-7-4-11(5-8-13)16(24)23-18-22-14-9-6-12(17(25)26)10-15(14)29-18/h4-10H,1-3H3,(H,21,27)(H,25,26)(H,22,23,24)
InChIKeyDUOMIZQAMGBHQV-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.59
Rot. Bonds4

About 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid

2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 89063864) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID89063864
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C20H19N3O5S/c1-20(2,3)28-19(27)21-13-7-4-11(5-8-13)16(24)23-18-22-14-9-6-12(17(25)26)10-15(14)29-18/h4-10H,1-3H3,(H,21,27)(H,25,26)(H,22,23,24)
InChIKeyDUOMIZQAMGBHQV-UHFFFAOYSA-N
XLogP4.59
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57412036
tert-butyl N-[6-[(4-methoxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57248483
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
2-(furan-3-carbonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348957
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348728
4-acetamido-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 8749066
4-(carbamoylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 78768294
2-(1H-pyrazole-5-carbonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348770
2-(dimethylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 79154501
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid (CID 89063864) is 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1.
What is the InChIKey of 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is DUOMIZQAMGBHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-20(2,3)28-19(27)21-13-7-4-11(5-8-13)16(24)23-18-22-14-9-6-12(17(25)26)10-15(14)29-18/h4-10H,1-3H3,(H,21,27)(H,25,26)(H,22,23,24).
What are the key properties of 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 413.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 89063864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).