N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide

C16H13N5O4S — CID 5495959

IUPACN-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NC2CCc3ccccc32)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H13N5O4S/c22-14(12-7-8-13(25-12)21(23)24)18-16-20-19-15(26-16)17-11-6-5-9-3-1-2-4-10(9)11/h1-4,7-8,11H,5-6H2,(H,17,19)(H,18,20,22)
InChIKeyMYJWEIMRJZRRIU-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.39
Rot. Bonds5

About N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide

N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 5495959) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID5495959
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC NameN-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NC2CCc3ccccc32)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H13N5O4S/c22-14(12-7-8-13(25-12)21(23)24)18-16-20-19-15(26-16)17-11-6-5-9-3-1-2-4-10(9)11/h1-4,7-8,11H,5-6H2,(H,17,19)(H,18,20,22)
InChIKeyMYJWEIMRJZRRIU-UHFFFAOYSA-N
XLogP3.39
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 5495959) is N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is O=C(Nc1nnc(NC2CCc3ccccc32)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is MYJWEIMRJZRRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S/c22-14(12-7-8-13(25-12)21(23)24)18-16-20-19-15(26-16)17-11-6-5-9-3-1-2-4-10(9)11/h1-4,7-8,11H,5-6H2,(H,17,19)(H,18,20,22).
What are the key properties of N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 371.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 5495959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).