furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium

C20H21N4O4S+ — CID 8620737

IUPACfuran-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium
SMILESC=CCN(C(=O)C[NH+](C)Cc1ccco1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H20N4O4S/c1-3-10-23(19(25)13-22(2)12-17-5-4-11-28-17)20-21-18(14-29-20)15-6-8-16(9-7-15)24(26)27/h3-9,11,14H,1,10,12-13H2,2H3/p+1
InChIKeyLBZHJIDKKBSCJP-UHFFFAOYSA-O
MW413.48 g/mol
LogP2.55
Rot. Bonds9

About furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium

furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium (PubChem CID 8620737) has the molecular formula C20H21N4O4S+ and a molecular weight of 413.48 g/mol. Its IUPAC name is furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namefuran-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium
PubChem CID8620737
Molecular FormulaC20H21N4O4S+
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Namefuran-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium
SMILESC=CCN(C(=O)C[NH+](C)Cc1ccco1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H20N4O4S/c1-3-10-23(19(25)13-22(2)12-17-5-4-11-28-17)20-21-18(14-29-20)15-6-8-16(9-7-15)24(26)27/h3-9,11,14H,1,10,12-13H2,2H3/p+1
InChIKeyLBZHJIDKKBSCJP-UHFFFAOYSA-O
XLogP2.55
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230377
[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9080759
2-(3-nitropyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 47045980
methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate
CID 26212430
3-chloro-N-(furan-2-ylmethyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 3189594
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide
CID 55772503
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide
CID 27968789
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
3-chloro-N-(furan-2-ylmethyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 3189715

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium?
The IUPAC name of furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium (CID 8620737) is furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium.
What is the SMILES notation for furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium?
The canonical SMILES for furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium is C=CCN(C(=O)C[NH+](C)Cc1ccco1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium?
The InChIKey is LBZHJIDKKBSCJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4O4S/c1-3-10-23(19(25)13-22(2)12-17-5-4-11-28-17)20-21-18(14-29-20)15-6-8-16(9-7-15)24(26)27/h3-9,11,14H,1,10,12-13H2,2H3/p+1.
What are the key properties of furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium?
furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium has a molecular weight of 413.48 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl-methyl-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]azanium is sourced from PubChem (CID 8620737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).