methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate

C17H13N3O5S — CID 2104955

IUPACmethyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc([N+](=O)[O-])cc1)n2C
InChIInChI=1S/C17H13N3O5S/c1-19-13-8-5-11(16(22)25-2)9-14(13)26-17(19)18-15(21)10-3-6-12(7-4-10)20(23)24/h3-9H,1-2H3/b18-17-
InChIKeyKLEIOFJTZNRFAI-ZCXUNETKSA-N
MW371.37 g/mol
LogP2.68
Rot. Bonds3

About methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 2104955) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID2104955
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Namemethyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc([N+](=O)[O-])cc1)n2C
InChIInChI=1S/C17H13N3O5S/c1-19-13-8-5-11(16(22)25-2)9-14(13)26-17(19)18-15(21)10-3-6-12(7-4-10)20(23)24/h3-9H,1-2H3/b18-17-
InChIKeyKLEIOFJTZNRFAI-ZCXUNETKSA-N
XLogP2.68
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.68
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 3-methyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5203688
methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 2104961
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
methyl 2-[4-(dimethylamino)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4164140
methyl 2-(4-ethylsulfonylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 41005226
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4171604
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
methyl 4-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5183743
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634
methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4057633
methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 43983936

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 2104955) is methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc([N+](=O)[O-])cc1)n2C.
What is the InChIKey of methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is KLEIOFJTZNRFAI-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-19-13-8-5-11(16(22)25-2)9-14(13)26-17(19)18-15(21)10-3-6-12(7-4-10)20(23)24/h3-9H,1-2H3/b18-17-.
What are the key properties of methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2104955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).