2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid

C18H12BrN3O3S2 — CID 123854717

IUPAC2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2c(c1)NNS2
InChIInChI=1S/C18H12BrN3O3S2/c19-11-4-1-9(2-5-11)16-15(18(24)25)13(8-26-16)20-17(23)10-3-6-14-12(7-10)21-22-27-14/h1-8,21-22H,(H,20,23)(H,24,25)
InChIKeyXKHUANLHJDKTDQ-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.07
Rot. Bonds4

About 2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 123854717) has the molecular formula C18H12BrN3O3S2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
PubChem CID123854717
Molecular FormulaC18H12BrN3O3S2
Molecular Weight462.35 g/mol
Exact Mass460.95
IUPAC Name2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2c(c1)NNS2
InChIInChI=1S/C18H12BrN3O3S2/c19-11-4-1-9(2-5-11)16-15(18(24)25)13(8-26-16)20-17(23)10-3-6-14-12(7-10)21-22-27-14/h1-8,21-22H,(H,20,23)(H,24,25)
InChIKeyXKHUANLHJDKTDQ-UHFFFAOYSA-N
XLogP5.07
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
CID 123933657
2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191184
4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191562
2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid
CID 58191570
2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 58191425
4-[(4-bromobenzoyl)amino]-2-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 67052311
2-(4-chlorophenyl)-4-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 67052256
4-[(4-fluorobenzoyl)amino]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 67052333
2-(4-chlorophenyl)-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191544
4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191217
2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 67052255
2-(6-chloro-3-pyridinyl)-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 88966042

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid (CID 123854717) is 2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2c(c1)NNS2.
What is the InChIKey of 2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is XKHUANLHJDKTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3S2/c19-11-4-1-9(2-5-11)16-15(18(24)25)13(8-26-16)20-17(23)10-3-6-14-12(7-10)21-22-27-14/h1-8,21-22H,(H,20,23)(H,24,25).
What are the key properties of 2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 462.35 g/mol, XLogP of 5.07, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 123854717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).