N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine

C21H21ClN4O3S2 — CID 89410811

IUPACN-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
SMILESCC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCCl
InChIInChI=1S/C21H21ClN4O3S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-22)23-11-24-20(14)26-13-4-5-18-16(8-13)25-12-30-18/h4-5,8-12H,6-7H2,1-3H3,(H,23,24,26)
InChIKeyKYIYFJLQVZCDLZ-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.17
Rot. Bonds6

About N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine

N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 89410811) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID89410811
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC NameN-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
SMILESCC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCCl
InChIInChI=1S/C21H21ClN4O3S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-22)23-11-24-20(14)26-13-4-5-18-16(8-13)25-12-30-18/h4-5,8-12H,6-7H2,1-3H3,(H,23,24,26)
InChIKeyKYIYFJLQVZCDLZ-UHFFFAOYSA-N
XLogP5.17
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl hydrogen sulfate
CID 155558771
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate;hydrochloride
CID 127255891
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate;hydrate;hydrochloride
CID 73389550
N-[6-tert-butylsulfonyl-7-(2-methylsulfanylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine;N-[6-tert-butylsulfonyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 159268060
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate
CID 130421193
(2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride
CID 129295584
N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 129175550
4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide
CID 90282739
(E)-3-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]prop-2-en-1-ol;N-(6-tert-butylsulfonyl-7-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 160864779
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethanol;2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (2S,3S)-2-amino-3-methylpentanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 157251106
ethane;N-(7-methoxy-6-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 144534778
N-(6-dimethylphosphoryl-7-methoxyquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 146437991

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine (CID 89410811) is N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine is CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCCl.
What is the InChIKey of N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is KYIYFJLQVZCDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-22)23-11-24-20(14)26-13-4-5-18-16(8-13)25-12-30-18/h4-5,8-12H,6-7H2,1-3H3,(H,23,24,26).
What are the key properties of N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 477.01 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 89410811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).