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

C26H23ClN4O4S2 — CID 164609686

IUPACN-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOc2cc(Cl)c3nc(-c4cc(C)cc5c(=O)n(C)cnc45)sc3c2)cc1
InChIInChI=1S/C26H23ClN4O4S2/c1-15-4-6-18(7-5-15)37(33,34)29-8-9-35-17-12-21(27)24-22(13-17)36-25(30-24)19-10-16(2)11-20-23(19)28-14-31(3)26(20)32/h4-7,10-14,29H,8-9H2,1-3H3
InChIKeyKMESDAGGLREPTE-UHFFFAOYSA-N
MW555.08 g/mol
LogP4.84
Rot. Bonds7

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

N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-methylbenzenesulfonamide (PubChem CID 164609686) has the molecular formula C26H23ClN4O4S2 and a molecular weight of 555.08 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]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-methylbenzenesulfonamide
PubChem CID164609686
Molecular FormulaC26H23ClN4O4S2
Molecular Weight555.08 g/mol
Exact Mass554.08
IUPAC NameN-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOc2cc(Cl)c3nc(-c4cc(C)cc5c(=O)n(C)cnc45)sc3c2)cc1
InChIInChI=1S/C26H23ClN4O4S2/c1-15-4-6-18(7-5-15)37(33,34)29-8-9-35-17-12-21(27)24-22(13-17)36-25(30-24)19-10-16(2)11-20-23(19)28-14-31(3)26(20)32/h4-7,10-14,29H,8-9H2,1-3H3
InChIKeyKMESDAGGLREPTE-UHFFFAOYSA-N
XLogP4.84
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.08
LogP ≤ 54.84
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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Related Compounds

8-(4-Chloro-6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethylquinazolin-4-one
CID 164612042
N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 164610234
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
8-(4-Chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-ethyl-3-methylquinazolin-4-one
CID 164616125
8-(4-Chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(ethoxymethyl)-6-methylquinazolin-4-one
CID 164619381
8-(4-Chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)-6-methylquinazolin-4-one
CID 164622799
8-(4-Chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylquinazolin-4-one
CID 164609894
8-(4-Chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-ethyl-6-methylquinazolin-4-one
CID 164614838
8-(4-Chloro-6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-3-propan-2-ylquinazolin-4-one
CID 164619889
8-(4-Chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3,6-trimethylquinazolin-4-one
CID 164622683
8-[6-(2-Aminoethoxy)-4-chloro-1,3-benzothiazol-2-yl]-3,6-dimethylquinazolin-4-one
CID 164616136
N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
CID 164616976

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]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-methylbenzenesulfonamide (CID 164609686) is N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-methylbenzenesulfonamide.
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]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCOc2cc(Cl)c3nc(-c4cc(C)cc5c(=O)n(C)cnc45)sc3c2)cc1.
What is the InChIKey of N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is KMESDAGGLREPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O4S2/c1-15-4-6-18(7-5-15)37(33,34)29-8-9-35-17-12-21(27)24-22(13-17)36-25(30-24)19-10-16(2)11-20-23(19)28-14-31(3)26(20)32/h4-7,10-14,29H,8-9H2,1-3H3.
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]-4-methylbenzenesulfonamide?
N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 555.08 g/mol, XLogP of 4.84, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164609686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).