[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride

C39H53ClN6O5S2 — CID 172938819

IUPAC[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride
SMILESC.C.C.CC(C)CNc1nc(-c2ccco2)c(/C(=N/O)c2ccccc2)s1.CC(C)CNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1.Cl.NO
InChIInChI=1S/C18H19N3O2S.C18H18N2O2S.3CH4.ClH.H3NO/c1-12(2)11-19-18-20-16(14-9-6-10-23-14)17(24-18)15(21-22)13-7-4-3-5-8-13;1-12(2)11-19-18-20-15(14-9-6-10-22-14)17(23-18)16(21)13-7-4-3-5-8-13;;;;;1-2/h3-10,12,22H,11H2,1-2H3,(H,19,20);3-10,12H,11H2,1-2H3,(H,19,20);3*1H4;1H;2H,1H2/b21-15+;;;;;;
InChIKeyGQGKNPKAGSCXAT-RXDGMEBESA-N
MW785.48 g/mol
LogP11.06
Rot. Bonds12

About [4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride

[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride (PubChem CID 172938819) has the molecular formula C39H53ClN6O5S2 and a molecular weight of 785.48 g/mol. Its IUPAC name is [4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride.

Molecular Properties

Compound Name[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride
PubChem CID172938819
Molecular FormulaC39H53ClN6O5S2
Molecular Weight785.48 g/mol
Exact Mass784.32
IUPAC Name[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride
SMILESC.C.C.CC(C)CNc1nc(-c2ccco2)c(/C(=N/O)c2ccccc2)s1.CC(C)CNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1.Cl.NO
InChIInChI=1S/C18H19N3O2S.C18H18N2O2S.3CH4.ClH.H3NO/c1-12(2)11-19-18-20-16(14-9-6-10-23-14)17(24-18)15(21-22)13-7-4-3-5-8-13;1-12(2)11-19-18-20-15(14-9-6-10-22-14)17(23-18)16(21)13-7-4-3-5-8-13;;;;;1-2/h3-10,12,22H,11H2,1-2H3,(H,19,20);3-10,12H,11H2,1-2H3,(H,19,20);3*1H4;1H;2H,1H2/b21-15+;;;;;;
InChIKeyGQGKNPKAGSCXAT-RXDGMEBESA-N
XLogP11.06
TPSA172.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.48
LogP ≤ 511.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride?
The IUPAC name of [4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride (CID 172938819) is [4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride.
What is the SMILES notation for [4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride?
The canonical SMILES for [4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride is C.C.C.CC(C)CNc1nc(-c2ccco2)c(/C(=N/O)c2ccccc2)s1.CC(C)CNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1.Cl.NO.
What is the InChIKey of [4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride?
The InChIKey is GQGKNPKAGSCXAT-RXDGMEBESA-N. The full InChI is InChI=1S/C18H19N3O2S.C18H18N2O2S.3CH4.ClH.H3NO/c1-12(2)11-19-18-20-16(14-9-6-10-23-14)17(24-18)15(21-22)13-7-4-3-5-8-13;1-12(2)11-19-18-20-15(14-9-6-10-22-14)17(23-18)16(21)13-7-4-3-5-8-13;;;;;1-2/h3-10,12,22H,11H2,1-2H3,(H,19,20);3-10,12H,11H2,1-2H3,(H,19,20);3*1H4;1H;2H,1H2/b21-15+;;;;;;.
What are the key properties of [4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride?
[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride has a molecular weight of 785.48 g/mol, XLogP of 11.06, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethanone;(NE)-N-[[4-(furan-2-yl)-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-phenylmethylidene]hydroxylamine;hydroxylamine;methane;hydrochloride is sourced from PubChem (CID 172938819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).