[(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium

C24H31F2N2O4S+ — CID 142085889

IUPAC[(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium
SMILESC/C=C(\C=C/[NH2+]O)CC(c1ccc(OC(F)F)c(OC2CCC2)c1)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C24H30F2N2O4S/c1-4-15(10-11-28-30)12-18(21-14-27-22(33-21)24(2,3)29)16-8-9-19(32-23(25)26)20(13-16)31-17-6-5-7-17/h4,8-11,13-14,17-18,23,28-30H,5-7,12H2,1-3H3/p+1/b11-10-,15-4+
InChIKeyHYJCVBANPOWHOE-NPDUJFAESA-O
MW481.59 g/mol
LogP4.84
Rot. Bonds11

About [(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium

[(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium (PubChem CID 142085889) has the molecular formula C24H31F2N2O4S+ and a molecular weight of 481.59 g/mol. Its IUPAC name is [(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium.

Molecular Properties

Compound Name[(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium
PubChem CID142085889
Molecular FormulaC24H31F2N2O4S+
Molecular Weight481.59 g/mol
Exact Mass481.20
IUPAC Name[(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium
SMILESC/C=C(\C=C/[NH2+]O)CC(c1ccc(OC(F)F)c(OC2CCC2)c1)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C24H30F2N2O4S/c1-4-15(10-11-28-30)12-18(21-14-27-22(33-21)24(2,3)29)16-8-9-19(32-23(25)26)20(13-16)31-17-6-5-7-17/h4,8-11,13-14,17-18,23,28-30H,5-7,12H2,1-3H3/p+1/b11-10-,15-4+
InChIKeyHYJCVBANPOWHOE-NPDUJFAESA-O
XLogP4.84
TPSA88.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium?
The IUPAC name of [(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium (CID 142085889) is [(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium.
What is the SMILES notation for [(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium?
The canonical SMILES for [(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium is C/C=C(\C=C/[NH2+]O)CC(c1ccc(OC(F)F)c(OC2CCC2)c1)c1cnc(C(C)(C)O)s1.
What is the InChIKey of [(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium?
The InChIKey is HYJCVBANPOWHOE-NPDUJFAESA-O. The full InChI is InChI=1S/C24H30F2N2O4S/c1-4-15(10-11-28-30)12-18(21-14-27-22(33-21)24(2,3)29)16-8-9-19(32-23(25)26)20(13-16)31-17-6-5-7-17/h4,8-11,13-14,17-18,23,28-30H,5-7,12H2,1-3H3/p+1/b11-10-,15-4+.
What are the key properties of [(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium?
[(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium has a molecular weight of 481.59 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-3-[2-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]penta-1,3-dienyl]-hydroxyazanium is sourced from PubChem (CID 142085889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).