3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid

C19H12ClN3O3S — CID 5092404

IUPAC3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(C=NNc3nc4ccccc4s3)o2)c1
InChIInChI=1S/C19H12ClN3O3S/c20-14-7-5-11(18(24)25)9-13(14)16-8-6-12(26-16)10-21-23-19-22-15-3-1-2-4-17(15)27-19/h1-10H,(H,22,23)(H,24,25)
InChIKeyRRLUNOVQVXXMKP-UHFFFAOYSA-N
MW397.84 g/mol
LogP5.35
Rot. Bonds5

About 3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid

3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid (PubChem CID 5092404) has the molecular formula C19H12ClN3O3S and a molecular weight of 397.84 g/mol. Its IUPAC name is 3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid
PubChem CID5092404
Molecular FormulaC19H12ClN3O3S
Molecular Weight397.84 g/mol
Exact Mass397.03
IUPAC Name3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(C=NNc3nc4ccccc4s3)o2)c1
InChIInChI=1S/C19H12ClN3O3S/c20-14-7-5-11(18(24)25)9-13(14)16-8-6-12(26-16)10-21-23-19-22-15-3-1-2-4-17(15)27-19/h1-10H,(H,22,23)(H,24,25)
InChIKeyRRLUNOVQVXXMKP-UHFFFAOYSA-N
XLogP5.35
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.84
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
3-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 7243069
4-chloro-3-[5-[[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71834892
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3123698
3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
CID 4078122
4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid
CID 3523901
4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 6859406
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 73462772
3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71747664
4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3487088

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid?
The IUPAC name of 3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid (CID 5092404) is 3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(-c2ccc(C=NNc3nc4ccccc4s3)o2)c1.
What is the InChIKey of 3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid?
The InChIKey is RRLUNOVQVXXMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3S/c20-14-7-5-11(18(24)25)9-13(14)16-8-6-12(26-16)10-21-23-19-22-15-3-1-2-4-17(15)27-19/h1-10H,(H,22,23)(H,24,25).
What are the key properties of 3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid?
3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid has a molecular weight of 397.84 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 5092404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).