N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide

C18H17N3O6S3 — CID 3505818

IUPACN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17N3O6S3/c1-27-10-9-20-14-6-5-13(30(2,25)26)11-15(14)29-18(20)19-16(22)7-3-12-4-8-17(28-12)21(23)24/h3-8,11H,9-10H2,1-2H3/b7-3?,19-18-
InChIKeyUMOJSEREUKVGBT-MRQVZSDZSA-N
MW467.55 g/mol
LogP2.86
Rot. Bonds7

About N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide

N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 3505818) has the molecular formula C18H17N3O6S3 and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID3505818
Molecular FormulaC18H17N3O6S3
Molecular Weight467.55 g/mol
Exact Mass467.03
IUPAC NameN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17N3O6S3/c1-27-10-9-20-14-6-5-13(30(2,25)26)11-15(14)29-18(20)19-16(22)7-3-12-4-8-17(28-12)21(23)24/h3-8,11H,9-10H2,1-2H3/b7-3?,19-18-
InChIKeyUMOJSEREUKVGBT-MRQVZSDZSA-N
XLogP2.86
TPSA120.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43939592
(Z)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 40903143
ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43939596
(Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 43938060
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74909125
ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927798
(Z)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 43942476
ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate
CID 4157375
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5044001
ethyl 2-[6-ethoxy-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927835
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 4049895
2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3562310

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 3505818) is N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide is COCCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is UMOJSEREUKVGBT-MRQVZSDZSA-N. The full InChI is InChI=1S/C18H17N3O6S3/c1-27-10-9-20-14-6-5-13(30(2,25)26)11-15(14)29-18(20)19-16(22)7-3-12-4-8-17(28-12)21(23)24/h3-8,11H,9-10H2,1-2H3/b7-3?,19-18-.
What are the key properties of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 467.55 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 3505818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).