4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid

C15H12ClN3O3S2 — CID 169369084

IUPAC4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid
SMILESN/C(CCl)=N/c1ccc(S(=O)(=O)O)cc1-c1nc2ccccc2s1
InChIInChI=1S/C15H12ClN3O3S2/c16-8-14(17)18-11-6-5-9(24(20,21)22)7-10(11)15-19-12-3-1-2-4-13(12)23-15/h1-7H,8H2,(H2,17,18)(H,20,21,22)
InChIKeyMJLCAHGJXRNPIP-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.44
Rot. Bonds4

About 4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid

4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid (PubChem CID 169369084) has the molecular formula C15H12ClN3O3S2 and a molecular weight of 381.87 g/mol. Its IUPAC name is 4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid
PubChem CID169369084
Molecular FormulaC15H12ClN3O3S2
Molecular Weight381.87 g/mol
Exact Mass381.00
IUPAC Name4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid
SMILESN/C(CCl)=N/c1ccc(S(=O)(=O)O)cc1-c1nc2ccccc2s1
InChIInChI=1S/C15H12ClN3O3S2/c16-8-14(17)18-11-6-5-9(24(20,21)22)7-10(11)15-19-12-3-1-2-4-13(12)23-15/h1-7H,8H2,(H2,17,18)(H,20,21,22)
InChIKeyMJLCAHGJXRNPIP-UHFFFAOYSA-N
XLogP3.44
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide
CID 169367095
3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 57473538
5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid
CID 70538450
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
N'-[2-(1H-benzimidazol-2-yl)phenyl]-2-chloroethanimidamide
CID 169365402
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 18585984
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 135732201
4-(1,3-benzothiazol-2-yl)-3-(2-sulfamoylphenyl)sulfonylbenzamide
CID 142784637
5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
CID 171384167
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid?
The IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid (CID 169369084) is 4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid is N/C(CCl)=N/c1ccc(S(=O)(=O)O)cc1-c1nc2ccccc2s1.
What is the InChIKey of 4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid?
The InChIKey is MJLCAHGJXRNPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S2/c16-8-14(17)18-11-6-5-9(24(20,21)22)7-10(11)15-19-12-3-1-2-4-13(12)23-15/h1-7H,8H2,(H2,17,18)(H,20,21,22).
What are the key properties of 4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid?
4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid has a molecular weight of 381.87 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 169369084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).