(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

C42H42N8O5S4 — CID 160864779

IUPAC(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
SMILESCC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1/C=C/CO.Cc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H22N4O3S2.C20H20N4O2S2/c1-22(2,3)31(28,29)20-11-16-17(9-14(20)5-4-8-27)23-12-24-21(16)26-15-6-7-19-18(10-15)25-13-30-19;1-12-7-15-14(9-18(12)28(25,26)20(2,3)4)19(22-10-21-15)24-13-5-6-17-16(8-13)23-11-27-17/h4-7,9-13,27H,8H2,1-3H3,(H,23,24,26);5-11H,1-4H3,(H,21,22,24)/b5-4+;
InChIKeySKYRMTFMNWPIRM-FXRZFVDSSA-N
MW867.12 g/mol
LogP9.42
Rot. Bonds8

About (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

(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 (PubChem CID 160864779) has the molecular formula C42H42N8O5S4 and a molecular weight of 867.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160864779
Molecular FormulaC42H42N8O5S4
Molecular Weight867.12 g/mol
Exact Mass866.22
IUPAC Name(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
SMILESCC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1/C=C/CO.Cc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H22N4O3S2.C20H20N4O2S2/c1-22(2,3)31(28,29)20-11-16-17(9-14(20)5-4-8-27)23-12-24-21(16)26-15-6-7-19-18(10-15)25-13-30-19;1-12-7-15-14(9-18(12)28(25,26)20(2,3)4)19(22-10-21-15)24-13-5-6-17-16(8-13)23-11-27-17/h4-7,9-13,27H,8H2,1-3H3,(H,23,24,26);5-11H,1-4H3,(H,21,22,24)/b5-4+;
InChIKeySKYRMTFMNWPIRM-FXRZFVDSSA-N
XLogP9.42
TPSA189.91 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.12
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Related Compounds

2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl hydrogen sulfate
CID 155558771
N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 89410811
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
(2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride
CID 129295584
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate
CID 130421193
4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide
CID 90282739
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
ethane;N-(7-methoxy-6-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 144534778
N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 146438260
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
N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 129175550

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1/C=C/CO.Cc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is SKYRMTFMNWPIRM-FXRZFVDSSA-N. The full InChI is InChI=1S/C22H22N4O3S2.C20H20N4O2S2/c1-22(2,3)31(28,29)20-11-16-17(9-14(20)5-4-8-27)23-12-24-21(16)26-15-6-7-19-18(10-15)25-13-30-19;1-12-7-15-14(9-18(12)28(25,26)20(2,3)4)19(22-10-21-15)24-13-5-6-17-16(8-13)23-11-27-17/h4-7,9-13,27H,8H2,1-3H3,(H,23,24,26);5-11H,1-4H3,(H,21,22,24)/b5-4+;.
What are the key properties of (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?
(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 has a molecular weight of 867.12 g/mol, XLogP of 9.42, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160864779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).