2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid

C19H9ClF2N2O3S2 — CID 59535986

IUPAC2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C19H9ClF2N2O3S2/c20-15-10(21)5-8(6-11(15)22)9-7-28-17(14(9)19(26)27)24-16(25)18-23-12-3-1-2-4-13(12)29-18/h1-7H,(H,24,25)(H,26,27)
InChIKeyFFXOTFINFPBNHU-UHFFFAOYSA-N
MW450.88 g/mol
LogP5.91
Rot. Bonds4

About 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid

2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid (PubChem CID 59535986) has the molecular formula C19H9ClF2N2O3S2 and a molecular weight of 450.88 g/mol. Its IUPAC name is 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
PubChem CID59535986
Molecular FormulaC19H9ClF2N2O3S2
Molecular Weight450.88 g/mol
Exact Mass449.97
IUPAC Name2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C19H9ClF2N2O3S2/c20-15-10(21)5-8(6-11(15)22)9-7-28-17(14(9)19(26)27)24-16(25)18-23-12-3-1-2-4-13(12)29-18/h1-7H,(H,24,25)(H,26,27)
InChIKeyFFXOTFINFPBNHU-UHFFFAOYSA-N
XLogP5.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid (CID 59535986) is 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
The InChIKey is FFXOTFINFPBNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF2N2O3S2/c20-15-10(21)5-8(6-11(15)22)9-7-28-17(14(9)19(26)27)24-16(25)18-23-12-3-1-2-4-13(12)29-18/h1-7H,(H,24,25)(H,26,27).
What are the key properties of 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 450.88 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 59535986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).