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

C17H10Cl2N4O2S — CID 71272330

IUPACmethyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIInChI=1S/C17H10Cl2N4O2S/c1-25-17(24)16-23-12-5-4-11-13(14(12)26-16)15(21-7-20-11)22-10-3-2-8(18)6-9(10)19/h2-7H,1H3,(H,20,21,22)
InChIKeyQTRQYFCAAHDIDR-UHFFFAOYSA-N
MW405.27 g/mol
LogP5.08
Rot. Bonds3

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

methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate (PubChem CID 71272330) has the molecular formula C17H10Cl2N4O2S and a molecular weight of 405.27 g/mol. Its IUPAC name is methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate
PubChem CID71272330
Molecular FormulaC17H10Cl2N4O2S
Molecular Weight405.27 g/mol
Exact Mass403.99
IUPAC Namemethyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIInChI=1S/C17H10Cl2N4O2S/c1-25-17(24)16-23-12-5-4-11-13(14(12)26-16)15(21-7-20-11)22-10-3-2-8(18)6-9(10)19/h2-7H,1H3,(H,20,21,22)
InChIKeyQTRQYFCAAHDIDR-UHFFFAOYSA-N
XLogP5.08
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.27
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate?
The IUPAC name of methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate (CID 71272330) is methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate.
What is the SMILES notation for methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate?
The canonical SMILES for methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate is COC(=O)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1.
What is the InChIKey of methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate?
The InChIKey is QTRQYFCAAHDIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N4O2S/c1-25-17(24)16-23-12-5-4-11-13(14(12)26-16)15(21-7-20-11)22-10-3-2-8(18)6-9(10)19/h2-7H,1H3,(H,20,21,22).
What are the key properties of methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate?
methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate has a molecular weight of 405.27 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate is sourced from PubChem (CID 71272330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).