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

C25H20Cl2N4O4S2 — CID 164621177

IUPAC4-chloro-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)cc4)cc3s2)c2ncn(C)c(=O)c2c1
InChIInChI=1S/C25H20Cl2N4O4S2/c1-14-9-18(22-19(10-14)25(32)31(2)13-28-22)24-30-23-20(27)11-16(12-21(23)36-24)35-8-7-29-37(33,34)17-5-3-15(26)4-6-17/h3-6,9-13,29H,7-8H2,1-2H3
InChIKeyPXVXDHPBYRWWNU-UHFFFAOYSA-N
MW575.50 g/mol
LogP5.18
Rot. Bonds7

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

4-chloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 164621177) has the molecular formula C25H20Cl2N4O4S2 and a molecular weight of 575.50 g/mol. Its IUPAC name is 4-chloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
PubChem CID164621177
Molecular FormulaC25H20Cl2N4O4S2
Molecular Weight575.50 g/mol
Exact Mass574.03
IUPAC Name4-chloro-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)cc4)cc3s2)c2ncn(C)c(=O)c2c1
InChIInChI=1S/C25H20Cl2N4O4S2/c1-14-9-18(22-19(10-14)25(32)31(2)13-28-22)24-30-23-20(27)11-16(12-21(23)36-24)35-8-7-29-37(33,34)17-5-3-15(26)4-6-17/h3-6,9-13,29H,7-8H2,1-2H3
InChIKeyPXVXDHPBYRWWNU-UHFFFAOYSA-N
XLogP5.18
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.50
LogP ≤ 55.18
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 4-chloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (CID 164621177) is 4-chloro-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 4-chloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-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)cc4)cc3s2)c2ncn(C)c(=O)c2c1.
What is the InChIKey of 4-chloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The InChIKey is PXVXDHPBYRWWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O4S2/c1-14-9-18(22-19(10-14)25(32)31(2)13-28-22)24-30-23-20(27)11-16(12-21(23)36-24)35-8-7-29-37(33,34)17-5-3-15(26)4-6-17/h3-6,9-13,29H,7-8H2,1-2H3.
What are the key properties of 4-chloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
4-chloro-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 575.50 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-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 164621177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).