[(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium

C24H25N6O4S+ — CID 171089360

IUPAC[(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium
SMILES[H]/N=C(OC)/C(=C\[NH2+]C)c1cc(O[C@H]2COC[C@@H]2O)c2c(Nc3ccc4ncsc4c3)ncnc2c1
InChIInChI=1S/C24H24N6O4S/c1-26-8-15(23(25)32-2)13-5-17-22(19(6-13)34-20-10-33-9-18(20)31)24(28-11-27-17)30-14-3-4-16-21(7-14)35-12-29-16/h3-8,11-12,18,20,25-26,31H,9-10H2,1-2H3,(H,27,28,30)/p+1/b15-8-,25-23-/t18-,20-/m0/s1
InChIKeyACHLCCJOUAVLMP-WJTMLMRHSA-O
MW493.57 g/mol
LogP2.28
Rot. Bonds7

About [(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium

[(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium (PubChem CID 171089360) has the molecular formula C24H25N6O4S+ and a molecular weight of 493.57 g/mol. Its IUPAC name is [(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium
PubChem CID171089360
Molecular FormulaC24H25N6O4S+
Molecular Weight493.57 g/mol
Exact Mass493.17
IUPAC Name[(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium
SMILES[H]/N=C(OC)/C(=C\[NH2+]C)c1cc(O[C@H]2COC[C@@H]2O)c2c(Nc3ccc4ncsc4c3)ncnc2c1
InChIInChI=1S/C24H24N6O4S/c1-26-8-15(23(25)32-2)13-5-17-22(19(6-13)34-20-10-33-9-18(20)31)24(28-11-27-17)30-14-3-4-16-21(7-14)35-12-29-16/h3-8,11-12,18,20,25-26,31H,9-10H2,1-2H3,(H,27,28,30)/p+1/b15-8-,25-23-/t18-,20-/m0/s1
InChIKeyACHLCCJOUAVLMP-WJTMLMRHSA-O
XLogP2.28
TPSA139.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[(2S,3R)-2-methyloxetan-3-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088910
N-[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-cyclopent-3-en-1-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089215
N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089015
N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089368
N-[7-(1-methylpyrazol-4-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088990
N-[5-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089394
(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
CID 171088846
N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089328
N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089344
N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089510
2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol
CID 171089265
[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol
CID 171089380

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium?
The IUPAC name of [(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium (CID 171089360) is [(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium.
What is the SMILES notation for [(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium?
The canonical SMILES for [(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium is [H]/N=C(OC)/C(=C\[NH2+]C)c1cc(O[C@H]2COC[C@@H]2O)c2c(Nc3ccc4ncsc4c3)ncnc2c1.
What is the InChIKey of [(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium?
The InChIKey is ACHLCCJOUAVLMP-WJTMLMRHSA-O. The full InChI is InChI=1S/C24H24N6O4S/c1-26-8-15(23(25)32-2)13-5-17-22(19(6-13)34-20-10-33-9-18(20)31)24(28-11-27-17)30-14-3-4-16-21(7-14)35-12-29-16/h3-8,11-12,18,20,25-26,31H,9-10H2,1-2H3,(H,27,28,30)/p+1/b15-8-,25-23-/t18-,20-/m0/s1.
What are the key properties of [(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium?
[(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium has a molecular weight of 493.57 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[4-(1,3-benzothiazol-6-ylamino)-5-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyquinazolin-7-yl]-3-imino-3-methoxyprop-1-enyl]-methylazanium is sourced from PubChem (CID 171089360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).