[[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol

C15H15N3OS7 — CID 143516895

IUPAC[[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol
SMILESCOc1ccc2nc(-c3ccc(N(C(S)(S)S)C(S)(S)S)nc3)sc2c1
InChIInChI=1S/C15H15N3OS7/c1-19-9-3-4-10-11(6-9)26-13(17-10)8-2-5-12(16-7-8)18(14(20,21)22)15(23,24)25/h2-7,20-25H,1H3
InChIKeyWJDGHEAGDDFFQL-UHFFFAOYSA-N
MW477.77 g/mol
LogP4.97
Rot. Bonds5

About [[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol

[[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol (PubChem CID 143516895) has the molecular formula C15H15N3OS7 and a molecular weight of 477.77 g/mol. Its IUPAC name is [[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol.

Molecular Properties

Compound Name[[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol
PubChem CID143516895
Molecular FormulaC15H15N3OS7
Molecular Weight477.77 g/mol
Exact Mass476.93
IUPAC Name[[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol
SMILESCOc1ccc2nc(-c3ccc(N(C(S)(S)S)C(S)(S)S)nc3)sc2c1
InChIInChI=1S/C15H15N3OS7/c1-19-9-3-4-10-11(6-9)26-13(17-10)8-2-5-12(16-7-8)18(14(20,21)22)15(23,24)25/h2-7,20-25H,1H3
InChIKeyWJDGHEAGDDFFQL-UHFFFAOYSA-N
XLogP4.97
TPSA38.25 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500477.77
LogP ≤ 54.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidin-2-amine
CID 24804069
5-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpyrimidin-2-amine
CID 24804067
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
N-ethyl-5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]pyridin-2-amine
CID 146253209
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
2,6-bis(4-methoxyphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 58983612
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
4-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123937349

Frequently Asked Questions

What is the IUPAC name of [[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol?
The IUPAC name of [[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol (CID 143516895) is [[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol.
What is the SMILES notation for [[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol?
The canonical SMILES for [[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol is COc1ccc2nc(-c3ccc(N(C(S)(S)S)C(S)(S)S)nc3)sc2c1.
What is the InChIKey of [[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol?
The InChIKey is WJDGHEAGDDFFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS7/c1-19-9-3-4-10-11(6-9)26-13(17-10)8-2-5-12(16-7-8)18(14(20,21)22)15(23,24)25/h2-7,20-25H,1H3.
What are the key properties of [[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol?
[[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol has a molecular weight of 477.77 g/mol, XLogP of 4.97, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]-[tris(sulfanyl)methyl]amino]methanetrithiol is sourced from PubChem (CID 143516895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).