methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

C18H17N3O5S2 — CID 40997233

IUPACmethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C18H17N3O5S2/c1-10(2)11-4-5-12-14(8-11)28-18(20(12)9-16(22)26-3)19-17(23)13-6-7-15(27-13)21(24)25/h4-8,10H,9H2,1-3H3/b19-18-
InChIKeyMJUGSTGYXAEONT-HNENSFHCSA-N
MW419.48 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40997233) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
PubChem CID40997233
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Namemethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C18H17N3O5S2/c1-10(2)11-4-5-12-14(8-11)28-18(20(12)9-16(22)26-3)19-17(23)13-6-7-15(27-13)21(24)25/h4-8,10H,9H2,1-3H3/b19-18-
InChIKeyMJUGSTGYXAEONT-HNENSFHCSA-N
XLogP3.71
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-acetamido-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4127513
ethyl 2-[6-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543
methyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997397
methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204712
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16849042
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41044716
methyl 2-[2-(3-methylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997163
methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997239
methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997170
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4999886
ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 40997233) is methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C(C)C)ccc21.
What is the InChIKey of methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MJUGSTGYXAEONT-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-10(2)11-4-5-12-14(8-11)28-18(20(12)9-16(22)26-3)19-17(23)13-6-7-15(27-13)21(24)25/h4-8,10H,9H2,1-3H3/b19-18-.
What are the key properties of methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 419.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40997233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).