methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

C20H19N5O4S — CID 71529590

IUPACmethyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4cc(OC)c(OC)c(OC)c4)c3c2s1
InChIInChI=1S/C20H19N5O4S/c1-26-13-7-10(8-14(27-2)16(13)28-3)24-19-15-11(22-9-23-19)5-6-12-17(15)30-20(25-12)18(21)29-4/h5-9,21H,1-4H3,(H,22,23,24)/b21-18-
InChIKeySCSFTOHNPKDROT-UZYVYHOESA-N
MW425.47 g/mol
LogP3.98
Rot. Bonds6

About methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529590) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Namemethyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID71529590
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Namemethyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4cc(OC)c(OC)c(OC)c4)c3c2s1
InChIInChI=1S/C20H19N5O4S/c1-26-13-7-10(8-14(27-2)16(13)28-3)24-19-15-11(22-9-23-19)5-6-12-17(15)30-20(25-12)18(21)29-4/h5-9,21H,1-4H3,(H,22,23,24)/b21-18-
InChIKeySCSFTOHNPKDROT-UZYVYHOESA-N
XLogP3.98
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529590) is methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OC)c1nc2ccc3ncnc(Nc4cc(OC)c(OC)c(OC)c4)c3c2s1.
What is the InChIKey of methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is SCSFTOHNPKDROT-UZYVYHOESA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-26-13-7-10(8-14(27-2)16(13)28-3)24-19-15-11(22-9-23-19)5-6-12-17(15)30-20(25-12)18(21)29-4/h5-9,21H,1-4H3,(H,22,23,24)/b21-18-.
What are the key properties of methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 425.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3,4,5-trimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).