[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'}

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

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Launch Full Analysis

Related Compounds

N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
CID 24970435
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-thiazol-4-ylmethyl-benzamide
CID 135474703
N-Benzyl-8-ethyl-9-oxo-8,9-dihydrothiazolo[5,4-f]quinazoline-2-carboxamidine
CID 24970495
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 118713608
N-[4-(3-ethyl-4-oxoquinazolin-2-yl)phenyl]-6-methyl-4-(4-methyl-1,3-thiazol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 178303832
6-methyl-N-[4-(3-methyl-4-oxoquinazolin-2-yl)phenyl]-4-(4-methyl-1,3-thiazol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 178316243
7-(4-Fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one
CID 156889308
(4-amino-7-fluoro-1-methyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-8-yl)-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]methanone
CID 178592082
8-Benzyl-[1,3]thiazolo[5,4-f]quinazolin-9-one
CID 11522160
6-Methyl-12-thia-2,8,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one
CID 155937259
N-(2-(6-oxo-4-phenylpyrimidin-1(6H)-yl)ethyl)benzo[d]thiazole-6-carboxamide
CID 56724542
4-(tert-butylsulfonylamino)-N-(7-methyl-1,3-benzothiazol-6-yl)benzamide
CID 20630821

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).