4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid

C19H11BrN2O3S2 — CID 58191217

IUPAC4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C19H11BrN2O3S2/c20-11-7-5-10(6-8-11)16-15(19(24)25)13(9-26-16)21-17(23)18-22-12-3-1-2-4-14(12)27-18/h1-9H,(H,21,23)(H,24,25)
InChIKeyMUWSEGKYWGNZBK-UHFFFAOYSA-N
MW459.35 g/mol
LogP5.74
Rot. Bonds4

About 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid

4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid (PubChem CID 58191217) has the molecular formula C19H11BrN2O3S2 and a molecular weight of 459.35 g/mol. Its IUPAC name is 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
PubChem CID58191217
Molecular FormulaC19H11BrN2O3S2
Molecular Weight459.35 g/mol
Exact Mass457.94
IUPAC Name4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C19H11BrN2O3S2/c20-11-7-5-10(6-8-11)16-15(19(24)25)13(9-26-16)21-17(23)18-22-12-3-1-2-4-14(12)27-18/h1-9H,(H,21,23)(H,24,25)
InChIKeyMUWSEGKYWGNZBK-UHFFFAOYSA-N
XLogP5.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid (CID 58191217) is 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid?
The InChIKey is MUWSEGKYWGNZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN2O3S2/c20-11-7-5-10(6-8-11)16-15(19(24)25)13(9-26-16)21-17(23)18-22-12-3-1-2-4-14(12)27-18/h1-9H,(H,21,23)(H,24,25).
What are the key properties of 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid?
4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid has a molecular weight of 459.35 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).