2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid

C14H8Br2N2O3S — CID 159516008

IUPAC2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(Nc1nc2ccc(C(=O)O)cc2s1)C1=CC(Br)=C(Br)C1
InChIInChI=1S/C14H8Br2N2O3S/c15-8-3-7(4-9(8)16)12(19)18-14-17-10-2-1-6(13(20)21)5-11(10)22-14/h1-3,5H,4H2,(H,20,21)(H,17,18,19)
InChIKeyMBEYNTYBHGBJJW-UHFFFAOYSA-N
MW444.10 g/mol
LogP4.26
Rot. Bonds3

About 2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid

2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 159516008) has the molecular formula C14H8Br2N2O3S and a molecular weight of 444.10 g/mol. Its IUPAC name is 2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID159516008
Molecular FormulaC14H8Br2N2O3S
Molecular Weight444.10 g/mol
Exact Mass441.86
IUPAC Name2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(Nc1nc2ccc(C(=O)O)cc2s1)C1=CC(Br)=C(Br)C1
InChIInChI=1S/C14H8Br2N2O3S/c15-8-3-7(4-9(8)16)12(19)18-14-17-10-2-1-6(13(20)21)5-11(10)22-14/h1-3,5H,4H2,(H,20,21)(H,17,18,19)
InChIKeyMBEYNTYBHGBJJW-UHFFFAOYSA-N
XLogP4.26
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.10
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348728
2-(1H-pyrazole-5-carbonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348770
2-(furan-3-carbonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348957
2-(dimethylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 79154501
2-[(4-methylthiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127667
2-[(4-methylthiophene-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 79812305
2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348581
2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348587
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 104855773
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid (CID 159516008) is 2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid is O=C(Nc1nc2ccc(C(=O)O)cc2s1)C1=CC(Br)=C(Br)C1.
What is the InChIKey of 2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is MBEYNTYBHGBJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2N2O3S/c15-8-3-7(4-9(8)16)12(19)18-14-17-10-2-1-6(13(20)21)5-11(10)22-14/h1-3,5H,4H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 444.10 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 159516008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).