methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C20H19N3O7S2 — CID 41148119

IUPACmethyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19N3O7S2/c1-12(2)32(28,29)15-6-4-5-13(9-15)19(25)21-20-22(11-18(24)30-3)16-8-7-14(23(26)27)10-17(16)31-20/h4-10,12H,11H2,1-3H3/b21-20-
InChIKeyIPJFHGYBOLLCMN-MRCUWXFGSA-N
MW477.52 g/mol
LogP2.71
Rot. Bonds6

About methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41148119) has the molecular formula C20H19N3O7S2 and a molecular weight of 477.52 g/mol. Its IUPAC name is methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41148119
Molecular FormulaC20H19N3O7S2
Molecular Weight477.52 g/mol
Exact Mass477.07
IUPAC Namemethyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19N3O7S2/c1-12(2)32(28,29)15-6-4-5-13(9-15)19(25)21-20-22(11-18(24)30-3)16-8-7-14(23(26)27)10-17(16)31-20/h4-10,12H,11H2,1-3H3/b21-20-
InChIKeyIPJFHGYBOLLCMN-MRCUWXFGSA-N
XLogP2.71
TPSA137.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

methyl 2-[5-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851514
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469
methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 121042984
methyl 2-[6-(3-propan-2-ylsulfonylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41148239
methyl 2-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
ethyl 2-[5,6-dimethyl-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148323
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4171604
methyl 2-[2-(4-methylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41148119) is methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IPJFHGYBOLLCMN-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H19N3O7S2/c1-12(2)32(28,29)15-6-4-5-13(9-15)19(25)21-20-22(11-18(24)30-3)16-8-7-14(23(26)27)10-17(16)31-20/h4-10,12H,11H2,1-3H3/b21-20-.
What are the key properties of methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 477.52 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41148119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).