N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide

C17H17N3O4S2 — CID 7524965

IUPACN-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C)c(C)cc21
InChIInChI=1S/C17H17N3O4S2/c1-10-8-12-14(9-11(10)2)26-17(19(12)6-7-24-3)18-16(21)13-4-5-15(25-13)20(22)23/h4-5,8-9H,6-7H2,1-3H3/b18-17-
InChIKeyKWGBQDSYOHKLJM-ZCXUNETKSA-N
MW391.47 g/mol
LogP3.68
Rot. Bonds5

About N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide

N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide (PubChem CID 7524965) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
PubChem CID7524965
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC NameN-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C)c(C)cc21
InChIInChI=1S/C17H17N3O4S2/c1-10-8-12-14(9-11(10)2)26-17(19(12)6-7-24-3)18-16(21)13-4-5-15(25-13)20(22)23/h4-5,8-9H,6-7H2,1-3H3/b18-17-
InChIKeyKWGBQDSYOHKLJM-ZCXUNETKSA-N
XLogP3.68
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.68
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'}

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Related Compounds

N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 7152940
2-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048157
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
2-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40697673
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 4551079
2,5-dichloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048204
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4107928
2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43980474
4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43979889
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4999886
methyl 2-[6-acetamido-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4127513
ethyl 2-[6-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide (CID 7524965) is N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide is COCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
The InChIKey is KWGBQDSYOHKLJM-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-10-8-12-14(9-11(10)2)26-17(19(12)6-7-24-3)18-16(21)13-4-5-15(25-13)20(22)23/h4-5,8-9H,6-7H2,1-3H3/b18-17-.
What are the key properties of N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 7524965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).