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

C25H21ClN4O4S2 — CID 164616976

IUPACN-[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)c4ccccc4)cc3s2)c2ncn(C)c(=O)c2c1
InChIInChI=1S/C25H21ClN4O4S2/c1-15-10-18(22-19(11-15)25(31)30(2)14-27-22)24-29-23-20(26)12-16(13-21(23)35-24)34-9-8-28-36(32,33)17-6-4-3-5-7-17/h3-7,10-14,28H,8-9H2,1-2H3
InChIKeyFJQIEPTWEMBGON-UHFFFAOYSA-N
MW541.05 g/mol
LogP4.53
Rot. Bonds7

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

N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 164616976) has the molecular formula C25H21ClN4O4S2 and a molecular weight of 541.05 g/mol. Its IUPAC name is N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
PubChem CID164616976
Molecular FormulaC25H21ClN4O4S2
Molecular Weight541.05 g/mol
Exact Mass540.07
IUPAC NameN-[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)c4ccccc4)cc3s2)c2ncn(C)c(=O)c2c1
InChIInChI=1S/C25H21ClN4O4S2/c1-15-10-18(22-19(11-15)25(31)30(2)14-27-22)24-29-23-20(26)12-16(13-21(23)35-24)34-9-8-28-36(32,33)17-6-4-3-5-7-17/h3-7,10-14,28H,8-9H2,1-2H3
InChIKeyFJQIEPTWEMBGON-UHFFFAOYSA-N
XLogP4.53
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 54.53
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 N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (CID 164616976) is 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 N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The canonical SMILES for 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)c4ccccc4)cc3s2)c2ncn(C)c(=O)c2c1.
What is the InChIKey of N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The InChIKey is FJQIEPTWEMBGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S2/c1-15-10-18(22-19(11-15)25(31)30(2)14-27-22)24-29-23-20(26)12-16(13-21(23)35-24)34-9-8-28-36(32,33)17-6-4-3-5-7-17/h3-7,10-14,28H,8-9H2,1-2H3.
What are the key properties of N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
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 541.05 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 164616976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).