2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide

C25H19Cl3N4O4S2 — CID 164612120

IUPAC2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
SMILESCc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(Cl)cc4Cl)cc3s2)c2ncn(C)c(=O)c2c1
InChIInChI=1S/C25H19Cl3N4O4S2/c1-13-7-16(22-17(8-13)25(33)32(2)12-29-22)24-31-23-19(28)10-15(11-20(23)37-24)36-6-5-30-38(34,35)21-4-3-14(26)9-18(21)27/h3-4,7-12,30H,5-6H2,1-2H3
InChIKeyUWAHKTMJFQUAFV-UHFFFAOYSA-N
MW609.94 g/mol
LogP5.84
Rot. Bonds7

About 2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide

2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 164612120) has the molecular formula C25H19Cl3N4O4S2 and a molecular weight of 609.94 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
PubChem CID164612120
Molecular FormulaC25H19Cl3N4O4S2
Molecular Weight609.94 g/mol
Exact Mass607.99
IUPAC Name2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
SMILESCc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(Cl)cc4Cl)cc3s2)c2ncn(C)c(=O)c2c1
InChIInChI=1S/C25H19Cl3N4O4S2/c1-13-7-16(22-17(8-13)25(33)32(2)12-29-22)24-31-23-19(28)10-15(11-20(23)37-24)36-6-5-30-38(34,35)21-4-3-14(26)9-18(21)27/h3-4,7-12,30H,5-6H2,1-2H3
InChIKeyUWAHKTMJFQUAFV-UHFFFAOYSA-N
XLogP5.84
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (CID 164612120) is 2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide is Cc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(Cl)cc4Cl)cc3s2)c2ncn(C)c(=O)c2c1.
What is the InChIKey of 2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The InChIKey is UWAHKTMJFQUAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3N4O4S2/c1-13-7-16(22-17(8-13)25(33)32(2)12-29-22)24-31-23-19(28)10-15(11-20(23)37-24)36-6-5-30-38(34,35)21-4-3-14(26)9-18(21)27/h3-4,7-12,30H,5-6H2,1-2H3.
What are the key properties of 2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide has a molecular weight of 609.94 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 164612120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).