4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione

C16H11N3S3 — CID 888950

IUPAC4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione
SMILESNc1c(-c2nc3ccccc3s2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C16H11N3S3/c17-14-13(15-18-11-8-4-5-9-12(11)21-15)22-16(20)19(14)10-6-2-1-3-7-10/h1-9H,17H2
InChIKeyIFQVNAUKVQSMPU-UHFFFAOYSA-N
MW341.49 g/mol
LogP5.13
Rot. Bonds2

About 4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione

4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione (PubChem CID 888950) has the molecular formula C16H11N3S3 and a molecular weight of 341.49 g/mol. Its IUPAC name is 4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione
PubChem CID888950
Molecular FormulaC16H11N3S3
Molecular Weight341.49 g/mol
Exact Mass341.01
IUPAC Name4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione
SMILESNc1c(-c2nc3ccccc3s2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C16H11N3S3/c17-14-13(15-18-11-8-4-5-9-12(11)21-15)22-16(20)19(14)10-6-2-1-3-7-10/h1-9H,17H2
InChIKeyIFQVNAUKVQSMPU-UHFFFAOYSA-N
XLogP5.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione
CID 4640407
4-amino-5-(3-methylimidazo[4,5-b]pyridin-2-yl)-3-phenyl-1,3-thiazole-2-thione
CID 10712138
3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione
CID 2414374
(E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid
CID 136595164
5-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 24711318
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine
CID 27245430
5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine
CID 100964779
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile
CID 171984076
2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione?
The IUPAC name of 4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione (CID 888950) is 4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione.
What is the SMILES notation for 4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione?
The canonical SMILES for 4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione is Nc1c(-c2nc3ccccc3s2)sc(=S)n1-c1ccccc1.
What is the InChIKey of 4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione?
The InChIKey is IFQVNAUKVQSMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S3/c17-14-13(15-18-11-8-4-5-9-12(11)21-15)22-16(20)19(14)10-6-2-1-3-7-10/h1-9H,17H2.
What are the key properties of 4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione?
4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione has a molecular weight of 341.49 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione is sourced from PubChem (CID 888950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).