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

C17H13N3O4S — CID 43945756

IUPAC2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(C)oc2C)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13N3O4S/c1-4-7-19-14-6-5-12(20(22)23)9-15(14)25-17(19)18-16(21)13-8-10(2)24-11(13)3/h1,5-6,8-9H,7H2,2-3H3/b18-17-
InChIKeyUAFUMXNGBBRGIX-ZCXUNETKSA-N
MW355.38 g/mol
LogP3.20
Rot. Bonds3

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

2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide (PubChem CID 43945756) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide
PubChem CID43945756
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(C)oc2C)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13N3O4S/c1-4-7-19-14-6-5-12(20(22)23)9-15(14)25-17(19)18-16(21)13-8-10(2)24-11(13)3/h1,5-6,8-9H,7H2,2-3H3/b18-17-
InChIKeyUAFUMXNGBBRGIX-ZCXUNETKSA-N
XLogP3.20
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.20
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

2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 16880091
5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4206222
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
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 41180005
3,4-dimethoxy-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4192810
2-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161
3-methylsulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694972
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4107928
2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
CID 40951585

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide (CID 43945756) is 2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide is C#CCn1/c(=N/C(=O)c2cc(C)oc2C)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide?
The InChIKey is UAFUMXNGBBRGIX-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-4-7-19-14-6-5-12(20(22)23)9-15(14)25-17(19)18-16(21)13-8-10(2)24-11(13)3/h1,5-6,8-9H,7H2,2-3H3/b18-17-.
What are the key properties of 2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide?
2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide has a molecular weight of 355.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide is sourced from PubChem (CID 43945756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).