3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide

C15H10N4O4S — CID 16880091

IUPAC3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(C)no2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H10N4O4S/c1-3-6-18-11-5-4-10(19(21)22)8-13(11)24-15(18)16-14(20)12-7-9(2)17-23-12/h1,4-5,7-8H,6H2,2H3/b16-15-
InChIKeyIDLAGTSXGRJLHS-NXVVXOECSA-N
MW342.34 g/mol
LogP2.28
Rot. Bonds3

About 3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide

3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide (PubChem CID 16880091) has the molecular formula C15H10N4O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is 3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
PubChem CID16880091
Molecular FormulaC15H10N4O4S
Molecular Weight342.34 g/mol
Exact Mass342.04
IUPAC Name3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(C)no2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H10N4O4S/c1-3-6-18-11-5-4-10(19(21)22)8-13(11)24-15(18)16-14(20)12-7-9(2)17-23-12/h1,4-5,7-8H,6H2,2H3/b16-15-
InChIKeyIDLAGTSXGRJLHS-NXVVXOECSA-N
XLogP2.28
TPSA103.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 41180005
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880019
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 16880087
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 16880094
2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide
CID 43945756
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 16880136
5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4206222
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
2-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide (CID 16880091) is 3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide is C#CCn1/c(=N/C(=O)c2cc(C)no2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
The InChIKey is IDLAGTSXGRJLHS-NXVVXOECSA-N. The full InChI is InChI=1S/C15H10N4O4S/c1-3-6-18-11-5-4-10(19(21)22)8-13(11)24-15(18)16-14(20)12-7-9(2)17-23-12/h1,4-5,7-8H,6H2,2H3/b16-15-.
What are the key properties of 3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide has a molecular weight of 342.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16880091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).