[1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium

C23H26N4O2S2 — CID 174056124

IUPAC[1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium
SMILESCc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(-c3cccc4ncsc34)n(C)c(=O)c2c1
InChIInChI=1S/C23H26N4O2S2/c1-13-10-16(14(2)26-31(29)23(3,4)5)19-17(11-13)22(28)27(6)21(25-19)15-8-7-9-18-20(15)30-12-24-18/h7-12,14,26H,1-6H3
InChIKeyUBLRHXYGNGYKCH-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.63
Rot. Bonds4

About [1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium

[1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium (PubChem CID 174056124) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is [1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium
PubChem CID174056124
Molecular FormulaC23H26N4O2S2
Molecular Weight454.62 g/mol
Exact Mass454.15
IUPAC Name[1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium
SMILESCc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(-c3cccc4ncsc34)n(C)c(=O)c2c1
InChIInChI=1S/C23H26N4O2S2/c1-13-10-16(14(2)26-31(29)23(3,4)5)19-17(11-13)22(28)27(6)21(25-19)15-8-7-9-18-20(15)30-12-24-18/h7-12,14,26H,1-6H3
InChIKeyUBLRHXYGNGYKCH-UHFFFAOYSA-N
XLogP4.63
TPSA82.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium?
The IUPAC name of [1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium (CID 174056124) is [1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium is Cc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(-c3cccc4ncsc34)n(C)c(=O)c2c1.
What is the InChIKey of [1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium?
The InChIKey is UBLRHXYGNGYKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-13-10-16(14(2)26-31(29)23(3,4)5)19-17(11-13)22(28)27(6)21(25-19)15-8-7-9-18-20(15)30-12-24-18/h7-12,14,26H,1-6H3.
What are the key properties of [1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium?
[1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium has a molecular weight of 454.62 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174056124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).