N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide

C18H13N3O4S — CID 4573875

IUPACN-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2c3ccccc3ccc21
InChIInChI=1S/C18H13N3O4S/c1-2-20-13-8-7-11-5-3-4-6-12(11)16(13)26-18(20)19-17(22)14-9-10-15(25-14)21(23)24/h3-10H,2H2,1H3/b19-18-
InChIKeyTUUMSNWBDNJWGI-HNENSFHCSA-N
MW367.39 g/mol
LogP4.12
Rot. Bonds3

About N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide

N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (PubChem CID 4573875) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
PubChem CID4573875
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC NameN-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2c3ccccc3ccc21
InChIInChI=1S/C18H13N3O4S/c1-2-20-13-8-7-11-5-3-4-6-12(11)16(13)26-18(20)19-17(22)14-9-10-15(25-14)21(23)24/h3-10H,2H2,1H3/b19-18-
InChIKeyTUUMSNWBDNJWGI-HNENSFHCSA-N
XLogP4.12
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.12
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'}

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Related Compounds

5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide
CID 2151214
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 4102055
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-2,2-dimethylpropanamide
CID 5105360
N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7590286
4-tert-butyl-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4191264
5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4146901
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 4191270
N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]furan-2-carboxamide
CID 7153255
N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 40996660
4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide
CID 40885929
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4184631
(E)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 42387598

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (CID 4573875) is N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2c3ccccc3ccc21.
What is the InChIKey of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The InChIKey is TUUMSNWBDNJWGI-HNENSFHCSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-2-20-13-8-7-11-5-3-4-6-12(11)16(13)26-18(20)19-17(22)14-9-10-15(25-14)21(23)24/h3-10H,2H2,1H3/b19-18-.
What are the key properties of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide has a molecular weight of 367.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 4573875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).