N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide

C19H13N3O4S — CID 16851867

IUPACN-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3ccccc3o2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H13N3O4S/c1-2-9-21-14-11-13(22(24)25)7-8-17(14)27-19(21)20-18(23)16-10-12-5-3-4-6-15(12)26-16/h2-8,10-11H,1,9H2/b20-19-
InChIKeyHARWSESTXVNQPB-VXPUYCOJSA-N
MW379.40 g/mol
LogP4.28
Rot. Bonds4

About N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide

N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide (PubChem CID 16851867) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
PubChem CID16851867
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC NameN-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3ccccc3o2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H13N3O4S/c1-2-9-21-14-11-13(22(24)25)7-8-17(14)27-19(21)20-18(23)16-10-12-5-3-4-6-15(12)26-16/h2-8,10-11H,1,9H2/b20-19-
InChIKeyHARWSESTXVNQPB-VXPUYCOJSA-N
XLogP4.28
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 16851337
2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851736
3-fluoro-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851733
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 16851798
3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851755
(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 16851754
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide
CID 16850986
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16851826
2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523508
4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851760
4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4104058
4-nitro-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508691

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide (CID 16851867) is N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide is C=CCn1/c(=N/C(=O)c2cc3ccccc3o2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide?
The InChIKey is HARWSESTXVNQPB-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H13N3O4S/c1-2-9-21-14-11-13(22(24)25)7-8-17(14)27-19(21)20-18(23)16-10-12-5-3-4-6-15(12)26-16/h2-8,10-11H,1,9H2/b20-19-.
What are the key properties of N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide?
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide has a molecular weight of 379.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16851867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).