4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen

C13H12N2S — CID 145349668

IUPAC4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
SMILESNc1ccc(-c2nc3ccccc3s2)cc1.[H][H]
InChIInChI=1S/C13H10N2S.H2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;/h1-8H,14H2;1H
InChIKeyLMZWDIUFVZLYRF-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.79
Rot. Bonds1

About 4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen

4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen (PubChem CID 145349668) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
PubChem CID145349668
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
SMILESNc1ccc(-c2nc3ccccc3s2)cc1.[H][H]
InChIInChI=1S/C13H10N2S.H2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;/h1-8H,14H2;1H
InChIKeyLMZWDIUFVZLYRF-UHFFFAOYSA-N
XLogP3.79
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
[4-(1,3-benzothiazol-2-yl)phenoxy]phosphane
CID 59576597
2-(4-aminophenyl)-1,3-benzothiazol-7-amine
CID 141212234

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen (CID 145349668) is 4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen is Nc1ccc(-c2nc3ccccc3s2)cc1.[H][H].
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen?
The InChIKey is LMZWDIUFVZLYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S.H2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;/h1-8H,14H2;1H.
What are the key properties of 4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen?
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen has a molecular weight of 228.32 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen is sourced from PubChem (CID 145349668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).