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

C20H17Cl2N5OS — CID 71529633

IUPACbutyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCCCC)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIInChI=1S/C20H17Cl2N5OS/c1-2-3-8-28-18(23)20-27-15-7-6-14-16(17(15)29-20)19(25-10-24-14)26-13-5-4-11(21)9-12(13)22/h4-7,9-10,23H,2-3,8H2,1H3,(H,24,25,26)/b23-18-
InChIKeyCIGFCAJNHRIRIV-NKFKGCMQSA-N
MW446.36 g/mol
LogP6.43
Rot. Bonds6

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

butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529633) has the molecular formula C20H17Cl2N5OS and a molecular weight of 446.36 g/mol. Its IUPAC name is butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Namebutyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID71529633
Molecular FormulaC20H17Cl2N5OS
Molecular Weight446.36 g/mol
Exact Mass445.05
IUPAC Namebutyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCCCC)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIInChI=1S/C20H17Cl2N5OS/c1-2-3-8-28-18(23)20-27-15-7-6-14-16(17(15)29-20)19(25-10-24-14)26-13-5-4-11(21)9-12(13)22/h4-7,9-10,23H,2-3,8H2,1H3,(H,24,25,26)/b23-18-
InChIKeyCIGFCAJNHRIRIV-NKFKGCMQSA-N
XLogP6.43
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529633) is butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OCCCC)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1.
What is the InChIKey of butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is CIGFCAJNHRIRIV-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H17Cl2N5OS/c1-2-3-8-28-18(23)20-27-15-7-6-14-16(17(15)29-20)19(25-10-24-14)26-13-5-4-11(21)9-12(13)22/h4-7,9-10,23H,2-3,8H2,1H3,(H,24,25,26)/b23-18-.
What are the key properties of butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 446.36 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).