ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

C19H25N3O5S2 — CID 43983634

IUPACethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H25N3O5S2/c1-2-27-17(23)10-11-22-15-9-8-14(29(20,25)26)12-16(15)28-19(22)21-18(24)13-6-4-3-5-7-13/h8-9,12-13H,2-7,10-11H2,1H3,(H2,20,25,26)/b21-19-
InChIKeyCBCRENKXMNBHLV-VZCXRCSSSA-N
MW439.56 g/mol
LogP2.31
Rot. Bonds6

About ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (PubChem CID 43983634) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
PubChem CID43983634
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC Nameethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H25N3O5S2/c1-2-27-17(23)10-11-22-15-9-8-14(29(20,25)26)12-16(15)28-19(22)21-18(24)13-6-4-3-5-7-13/h8-9,12-13H,2-7,10-11H2,1H3,(H2,20,25,26)/b21-19-
InChIKeyCBCRENKXMNBHLV-VZCXRCSSSA-N
XLogP2.31
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983739
ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940528
ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983560
ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983868
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 4049895
ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983668
ethyl 3-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983801
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]cyclopentanecarboxamide
CID 43937645
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540796
ethyl 3-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983606
ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147121
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 5075437

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (CID 43983634) is ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is CBCRENKXMNBHLV-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H25N3O5S2/c1-2-27-17(23)10-11-22-15-9-8-14(29(20,25)26)12-16(15)28-19(22)21-18(24)13-6-4-3-5-7-13/h8-9,12-13H,2-7,10-11H2,1H3,(H2,20,25,26)/b21-19-.
What are the key properties of ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 439.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43983634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).