N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide

C18H24N2O4S2 — CID 4049895

IUPACN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCCC2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H24N2O4S2/c1-24-11-10-20-15-9-8-14(26(2,22)23)12-16(15)25-18(20)19-17(21)13-6-4-3-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3/b19-18-
InChIKeyVIXHMIXHCAFDKS-HNENSFHCSA-N
MW396.53 g/mol
LogP2.76
Rot. Bonds5

About N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide

N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide (PubChem CID 4049895) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
PubChem CID4049895
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC NameN-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCCC2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H24N2O4S2/c1-24-11-10-20-15-9-8-14(26(2,22)23)12-16(15)25-18(20)19-17(21)13-6-4-3-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3/b19-18-
InChIKeyVIXHMIXHCAFDKS-HNENSFHCSA-N
XLogP2.76
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]cyclopentanecarboxamide
CID 43937645
ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983634
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 5075437
2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3562310
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863150
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 43938678
2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 16848947
1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41148807
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]cyclopropanecarboxamide
CID 40508938
1-(4-chlorophenyl)sulfonyl-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523298
2,4-difluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43938073

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide (CID 4049895) is N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide is COCCn1/c(=N/C(=O)C2CCCCC2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide?
The InChIKey is VIXHMIXHCAFDKS-HNENSFHCSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-24-11-10-20-15-9-8-14(26(2,22)23)12-16(15)25-18(20)19-17(21)13-6-4-3-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3/b19-18-.
What are the key properties of N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide?
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide has a molecular weight of 396.53 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide is sourced from PubChem (CID 4049895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).