methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C19H17N3O5S — CID 7525007

IUPACmethyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(C)c(C)cc21
InChIInChI=1S/C19H17N3O5S/c1-11-8-15-16(9-12(11)2)28-19(21(15)10-17(23)27-3)20-18(24)13-6-4-5-7-14(13)22(25)26/h4-9H,10H2,1-3H3/b20-19-
InChIKeyIUVWRMSRSSHOIN-VXPUYCOJSA-N
MW399.43 g/mol
LogP3.14
Rot. Bonds4

About methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 7525007) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID7525007
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Namemethyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(C)c(C)cc21
InChIInChI=1S/C19H17N3O5S/c1-11-8-15-16(9-12(11)2)28-19(21(15)10-17(23)27-3)20-18(24)13-6-4-5-7-14(13)22(25)26/h4-9H,10H2,1-3H3/b20-19-
InChIKeyIUVWRMSRSSHOIN-VXPUYCOJSA-N
XLogP3.14
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006692
methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996954
ethyl 2-[6-fluoro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4198303
methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612260
methyl 2-[2-(2-fluorobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851443
methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43979993
methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851481
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 18572828
methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102297
methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5096211
methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508978
methyl 3-methyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5203688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 7525007) is methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(C)c(C)cc21.
What is the InChIKey of methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IUVWRMSRSSHOIN-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-11-8-15-16(9-12(11)2)28-19(21(15)10-17(23)27-3)20-18(24)13-6-4-5-7-14(13)22(25)26/h4-9H,10H2,1-3H3/b20-19-.
What are the key properties of methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 399.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7525007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).