N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide

C17H11N3O4S — CID 4102055

IUPACN-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2ccc3ccccc3c21
InChIInChI=1S/C17H11N3O4S/c1-19-15-11-5-3-2-4-10(11)6-8-13(15)25-17(19)18-16(21)12-7-9-14(24-12)20(22)23/h2-9H,1H3/b18-17-
InChIKeyBXQKOQHQDSHLNJ-ZCXUNETKSA-N
MW353.36 g/mol
LogP3.64
Rot. Bonds2

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

N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (PubChem CID 4102055) has the molecular formula C17H11N3O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
PubChem CID4102055
Molecular FormulaC17H11N3O4S
Molecular Weight353.36 g/mol
Exact Mass353.05
IUPAC NameN-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2ccc3ccccc3c21
InChIInChI=1S/C17H11N3O4S/c1-19-15-11-5-3-2-4-10(11)6-8-13(15)25-17(19)18-16(21)12-7-9-14(24-12)20(22)23/h2-9H,1H3/b18-17-
InChIKeyBXQKOQHQDSHLNJ-ZCXUNETKSA-N
XLogP3.64
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.64
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

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7154009
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 4573875
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 5083433
5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide
CID 2151214
5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 3469949
5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4146901
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7152811
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 7153270
3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 5016322
N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 24687249
ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203978
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 2151357

Frequently Asked Questions

What is the IUPAC name of N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (CID 4102055) is N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2ccc3ccccc3c21.
What is the InChIKey of N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The InChIKey is BXQKOQHQDSHLNJ-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H11N3O4S/c1-19-15-11-5-3-2-4-10(11)6-8-13(15)25-17(19)18-16(21)12-7-9-14(24-12)20(22)23/h2-9H,1H3/b18-17-.
What are the key properties of N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide has a molecular weight of 353.36 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 4102055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).