5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide

C15H9N3O4S — CID 4146901

IUPAC5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2ccccc21
InChIInChI=1S/C15H9N3O4S/c1-2-9-17-10-5-3-4-6-12(10)23-15(17)16-14(19)11-7-8-13(22-11)18(20)21/h1,3-8H,9H2/b16-15-
InChIKeyVDQNEXYSGJJGAH-NXVVXOECSA-N
MW327.32 g/mol
LogP2.58
Rot. Bonds3

About 5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide

5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide (PubChem CID 4146901) has the molecular formula C15H9N3O4S and a molecular weight of 327.32 g/mol. Its IUPAC name is 5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
PubChem CID4146901
Molecular FormulaC15H9N3O4S
Molecular Weight327.32 g/mol
Exact Mass327.03
IUPAC Name5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2ccccc21
InChIInChI=1S/C15H9N3O4S/c1-2-9-17-10-5-3-4-6-12(10)23-15(17)16-14(19)11-7-8-13(22-11)18(20)21/h1,3-8H,9H2/b16-15-
InChIKeyVDQNEXYSGJJGAH-NXVVXOECSA-N
XLogP2.58
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7152811
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 2151357
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 16880087
3-(5-nitrothiophen-2-yl)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 4107430
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 4102055
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 41180005
3-phenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4656911
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7154009

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
The IUPAC name of 5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide (CID 4146901) is 5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2ccccc21.
What is the InChIKey of 5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
The InChIKey is VDQNEXYSGJJGAH-NXVVXOECSA-N. The full InChI is InChI=1S/C15H9N3O4S/c1-2-9-17-10-5-3-4-6-12(10)23-15(17)16-14(19)11-7-8-13(22-11)18(20)21/h1,3-8H,9H2/b16-15-.
What are the key properties of 5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide?
5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide has a molecular weight of 327.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide is sourced from PubChem (CID 4146901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).