N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide

C18H17N3O6S2 — CID 16850297

IUPACN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESCOc1cc(CSCc2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)cc(OC)c1
InChIInChI=1S/C18H17N3O6S2/c1-25-13-5-11(6-14(7-13)26-2)8-28-9-12-10-29-18(19-12)20-17(22)15-3-4-16(27-15)21(23)24/h3-7,10H,8-9H2,1-2H3,(H,19,20,22)
InChIKeyGMMYKFJUEOPDNY-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.35
Rot. Bonds9

About N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide

N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 16850297) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID16850297
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC NameN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESCOc1cc(CSCc2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)cc(OC)c1
InChIInChI=1S/C18H17N3O6S2/c1-25-13-5-11(6-14(7-13)26-2)8-28-9-12-10-29-18(19-12)20-17(22)15-3-4-16(27-15)21(23)24/h3-7,10H,8-9H2,1-2H3,(H,19,20,22)
InChIKeyGMMYKFJUEOPDNY-UHFFFAOYSA-N
XLogP4.35
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 16850206
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 16850201
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide
CID 16850229
N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 16850087
5-nitro-N-[4-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 127049733
N-(2,4-dimethoxyphenyl)-5-nitrofuran-2-carboxamide
CID 743335
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 2323203
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 5111728
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 2799186
4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 16850091
4-ethoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 16850089
2-(4-fluorophenoxy)-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16850140

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 16850297) is N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide is COc1cc(CSCc2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)cc(OC)c1.
What is the InChIKey of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is GMMYKFJUEOPDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c1-25-13-5-11(6-14(7-13)26-2)8-28-9-12-10-29-18(19-12)20-17(22)15-3-4-16(27-15)21(23)24/h3-7,10H,8-9H2,1-2H3,(H,19,20,22).
What are the key properties of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 16850297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).