2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol

C16H10N2S4 — CID 57199614

IUPAC2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol
SMILESSc1cccc2sc(Sc3nc(-c4ccccc4)cs3)nc12
InChIInChI=1S/C16H10N2S4/c19-12-7-4-8-13-14(12)18-16(21-13)22-15-17-11(9-20-15)10-5-2-1-3-6-10/h1-9,19H
InChIKeyWNBLPPUSLWLDOJ-UHFFFAOYSA-N
MW358.54 g/mol
LogP5.86
Rot. Bonds3

About 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol

2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol (PubChem CID 57199614) has the molecular formula C16H10N2S4 and a molecular weight of 358.54 g/mol. Its IUPAC name is 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol.

Molecular Properties

Compound Name2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol
PubChem CID57199614
Molecular FormulaC16H10N2S4
Molecular Weight358.54 g/mol
Exact Mass357.97
IUPAC Name2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol
SMILESSc1cccc2sc(Sc3nc(-c4ccccc4)cs3)nc12
InChIInChI=1S/C16H10N2S4/c19-12-7-4-8-13-14(12)18-16(21-13)22-15-17-11(9-20-15)10-5-2-1-3-6-10/h1-9,19H
InChIKeyWNBLPPUSLWLDOJ-UHFFFAOYSA-N
XLogP5.86
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol
CID 23455464
2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol
CID 54503247
4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
CID 18708680
1-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-amine;hydrochloride
CID 21478143
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole
CID 18708868
(2R)-1-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-amine;hydrochloride
CID 67771453
2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
CID 83156623
2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole
CID 18708946
4-phenyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-thiazole
CID 71899247
5-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiadiazole
CID 33001886
5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18708491
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole
CID 18778747

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol?
The IUPAC name of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol (CID 57199614) is 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol.
What is the SMILES notation for 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol?
The canonical SMILES for 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol is Sc1cccc2sc(Sc3nc(-c4ccccc4)cs3)nc12.
What is the InChIKey of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol?
The InChIKey is WNBLPPUSLWLDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2S4/c19-12-7-4-8-13-14(12)18-16(21-13)22-15-17-11(9-20-15)10-5-2-1-3-6-10/h1-9,19H.
What are the key properties of 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol?
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol has a molecular weight of 358.54 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol is sourced from PubChem (CID 57199614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).