methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

C19H15N3O7S — CID 3670469

IUPACmethyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H15N3O7S/c1-28-16(23)10-21-14-8-7-13(22(26)27)9-15(14)30-19(21)20-17(24)11-3-5-12(6-4-11)18(25)29-2/h3-9H,10H2,1-2H3/b20-19-
InChIKeyHANCXFACQXTJNJ-VXPUYCOJSA-N
MW429.41 g/mol
LogP2.31
Rot. Bonds5

About methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (PubChem CID 3670469) has the molecular formula C19H15N3O7S and a molecular weight of 429.41 g/mol. Its IUPAC name is methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
PubChem CID3670469
Molecular FormulaC19H15N3O7S
Molecular Weight429.41 g/mol
Exact Mass429.06
IUPAC Namemethyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H15N3O7S/c1-28-16(23)10-21-14-8-7-13(22(26)27)9-15(14)30-19(21)20-17(24)11-3-5-12(6-4-11)18(25)29-2/h3-9H,10H2,1-2H3/b20-19-
InChIKeyHANCXFACQXTJNJ-VXPUYCOJSA-N
XLogP2.31
TPSA130.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 52.31
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-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4171604
methyl 2-[6-fluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4188390
methyl 2-[2-(4-bromobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851382
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-[2-(4-methylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851490
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4073002
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207
methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148119
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (CID 3670469) is methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is COC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The InChIKey is HANCXFACQXTJNJ-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H15N3O7S/c1-28-16(23)10-21-14-8-7-13(22(26)27)9-15(14)30-19(21)20-17(24)11-3-5-12(6-4-11)18(25)29-2/h3-9H,10H2,1-2H3/b20-19-.
What are the key properties of methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate has a molecular weight of 429.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is sourced from PubChem (CID 3670469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).