5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide

C15H13N3O4S — CID 16938418

IUPAC5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESCC(C)c1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C15H13N3O4S/c1-8(2)9-4-3-5-11-13(9)16-15(23-11)17-14(19)10-6-7-12(22-10)18(20)21/h3-8H,1-2H3,(H,16,17,19)
InChIKeyYDHNETFIJNMNTI-UHFFFAOYSA-N
MW331.35 g/mol
LogP4.17
Rot. Bonds4

About 5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide

5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide (PubChem CID 16938418) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide
PubChem CID16938418
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESCC(C)c1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C15H13N3O4S/c1-8(2)9-4-3-5-11-13(9)16-15(23-11)17-14(19)10-6-7-12(22-10)18(20)21/h3-8H,1-2H3,(H,16,17,19)
InChIKeyYDHNETFIJNMNTI-UHFFFAOYSA-N
XLogP4.17
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 2799186
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16938918
4-methoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938400
2,2-dimethyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938454
N-(6-amino-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide;hydrochloride
CID 156613225
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 16938450
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082867
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 43990025
N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide
CID 114304944
2-(4-ethoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16938538
5-nitro-N-[4-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 127049733

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The IUPAC name of 5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide (CID 16938418) is 5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide is CC(C)c1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc12.
What is the InChIKey of 5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The InChIKey is YDHNETFIJNMNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-8(2)9-4-3-5-11-13(9)16-15(23-11)17-14(19)10-6-7-12(22-10)18(20)21/h3-8H,1-2H3,(H,16,17,19).
What are the key properties of 5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide?
5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 16938418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).