3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

C20H16ClF2N5O3S2 — CID 167814081

IUPAC3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCCCS(C)(=O)=O)c1nc2ccc3ncnc(Nc4cc(F)c(F)cc4Cl)c3c2s1
InChIInChI=1S/C20H16ClF2N5O3S2/c1-33(29,30)6-2-5-31-18(24)20-28-14-4-3-13-16(17(14)32-20)19(26-9-25-13)27-15-8-12(23)11(22)7-10(15)21/h3-4,7-9,24H,2,5-6H2,1H3,(H,25,26,27)/b24-18-
InChIKeyBRLKJWWGRZZEMN-MOHJPFBDSA-N
MW511.96 g/mol
LogP4.69
Rot. Bonds7

About 3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 167814081) has the molecular formula C20H16ClF2N5O3S2 and a molecular weight of 511.96 g/mol. Its IUPAC name is 3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Name3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID167814081
Molecular FormulaC20H16ClF2N5O3S2
Molecular Weight511.96 g/mol
Exact Mass511.04
IUPAC Name3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCCCS(C)(=O)=O)c1nc2ccc3ncnc(Nc4cc(F)c(F)cc4Cl)c3c2s1
InChIInChI=1S/C20H16ClF2N5O3S2/c1-33(29,30)6-2-5-31-18(24)20-28-14-4-3-13-16(17(14)32-20)19(26-9-25-13)27-15-8-12(23)11(22)7-10(15)21/h3-4,7-9,24H,2,5-6H2,1H3,(H,25,26,27)/b24-18-
InChIKeyBRLKJWWGRZZEMN-MOHJPFBDSA-N
XLogP4.69
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of 3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 167814081) is 3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for 3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for 3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OCCCS(C)(=O)=O)c1nc2ccc3ncnc(Nc4cc(F)c(F)cc4Cl)c3c2s1.
What is the InChIKey of 3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is BRLKJWWGRZZEMN-MOHJPFBDSA-N. The full InChI is InChI=1S/C20H16ClF2N5O3S2/c1-33(29,30)6-2-5-31-18(24)20-28-14-4-3-13-16(17(14)32-20)19(26-9-25-13)27-15-8-12(23)11(22)7-10(15)21/h3-4,7-9,24H,2,5-6H2,1H3,(H,25,26,27)/b24-18-.
What are the key properties of 3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 511.96 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 167814081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).