methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C21H17N3O5S2 — CID 4283297

IUPACmethyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H17N3O5S2/c1-29-19(25)12-24-17-9-8-16(31(22,27)28)11-18(17)30-21(24)23-20(26)15-7-6-13-4-2-3-5-14(13)10-15/h2-11H,12H2,1H3,(H2,22,27,28)/b23-21-
InChIKeyXZINQGSJEQXSIX-LNVKXUELSA-N
MW455.52 g/mol
LogP2.42
Rot. Bonds4

About methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4283297) has the molecular formula C21H17N3O5S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID4283297
Molecular FormulaC21H17N3O5S2
Molecular Weight455.52 g/mol
Exact Mass455.06
IUPAC Namemethyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H17N3O5S2/c1-29-19(25)12-24-17-9-8-16(31(22,27)28)11-18(17)30-21(24)23-20(26)15-7-6-13-4-2-3-5-14(13)10-15/h2-11H,12H2,1H3,(H2,22,27,28)/b23-21-
InChIKeyXZINQGSJEQXSIX-LNVKXUELSA-N
XLogP2.42
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(4-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3684162
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5069782
methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147081
methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3528708
ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4671221
methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4278724
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16848973
ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 121045433
ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16849579
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524515
4-methoxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7540820
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16805793

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 4283297) is methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XZINQGSJEQXSIX-LNVKXUELSA-N. The full InChI is InChI=1S/C21H17N3O5S2/c1-29-19(25)12-24-17-9-8-16(31(22,27)28)11-18(17)30-21(24)23-20(26)15-7-6-13-4-2-3-5-14(13)10-15/h2-11H,12H2,1H3,(H2,22,27,28)/b23-21-.
What are the key properties of methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 455.52 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4283297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).