2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide

C18H15N5O5S — CID 6218688

IUPAC2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
SMILESC=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H15N5O5S/c1-2-7-20-18-22(21-9-12-4-6-16(28-12)23(26)27)14(10-29-18)11-3-5-15(24)13(8-11)17(19)25/h2-6,8-10,24H,1,7H2,(H2,19,25)/b20-18-,21-9-
InChIKeyLXGDTXVREDAZNB-BTGOFOGLSA-N
MW413.42 g/mol
LogP2.49
Rot. Bonds7

About 2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide

2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide (PubChem CID 6218688) has the molecular formula C18H15N5O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
PubChem CID6218688
Molecular FormulaC18H15N5O5S
Molecular Weight413.42 g/mol
Exact Mass413.08
IUPAC Name2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
SMILESC=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H15N5O5S/c1-2-7-20-18-22(21-9-12-4-6-16(28-12)23(26)27)14(10-29-18)11-3-5-15(24)13(8-11)17(19)25/h2-6,8-10,24H,1,7H2,(H2,19,25)/b20-18-,21-9-
InChIKeyLXGDTXVREDAZNB-BTGOFOGLSA-N
XLogP2.49
TPSA149.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
CID 6218804
4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23798220
2-hydroxy-5-[2-prop-2-enylimino-3-[(Z)-pyridin-2-ylmethylideneamino]-1,3-thiazol-4-yl]benzamide
CID 8716107
N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 23818844
N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23793462
4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135841010
(Z)-4-(4-bromophenyl)-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 7975149
3-[(5-nitrofuran-2-yl)methylideneamino]-N,4-diphenyl-1,3-thiazol-2-imine
CID 23908093
5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
CID 135775954
(Z)-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 7975050
4-(4-fluorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23850015
5-[2-cyclopropylimino-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
CID 9103840

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide?
The IUPAC name of 2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide (CID 6218688) is 2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for 2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for 2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide is C=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide?
The InChIKey is LXGDTXVREDAZNB-BTGOFOGLSA-N. The full InChI is InChI=1S/C18H15N5O5S/c1-2-7-20-18-22(21-9-12-4-6-16(28-12)23(26)27)14(10-29-18)11-3-5-15(24)13(8-11)17(19)25/h2-6,8-10,24H,1,7H2,(H2,19,25)/b20-18-,21-9-.
What are the key properties of 2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide?
2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide has a molecular weight of 413.42 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 6218688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).