[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C21H15N3O6S — CID 2356238

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc([N+](=O)[O-])o4)cc3)sc2c1
InChIInChI=1S/C21H15N3O6S/c1-12-2-7-15-17(10-12)31-20(23-15)13-3-5-14(6-4-13)22-18(25)11-29-21(26)16-8-9-19(30-16)24(27)28/h2-10H,11H2,1H3,(H,22,25)
InChIKeyOKUDLRWYVQPPKQ-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.57
Rot. Bonds6

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2356238) has the molecular formula C21H15N3O6S and a molecular weight of 437.43 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2356238
Molecular FormulaC21H15N3O6S
Molecular Weight437.43 g/mol
Exact Mass437.07
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc([N+](=O)[O-])o4)cc3)sc2c1
InChIInChI=1S/C21H15N3O6S/c1-12-2-7-15-17(10-12)31-20(23-15)13-3-5-14(6-4-13)22-18(25)11-29-21(26)16-8-9-19(30-16)24(27)28/h2-10H,11H2,1H3,(H,22,25)
InChIKeyOKUDLRWYVQPPKQ-UHFFFAOYSA-N
XLogP4.57
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
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'}

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Related Compounds

Furan-2-carboxylic acid (6-methyl-benzothiazol-2-ylcarbamoyl)-methyl ester
CID 652532
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2335783
[2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2350758
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2357119
Benzo[d]thiazol-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 847553
N-[2-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 711452
N-(2-(methylthio)benzo[d]thiazol-6-yl)-5-nitrofuran-2-carboxamide
CID 2141427
N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 996541
N-[2-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 2354140
N-(3-(Benzo[d]thiazol-2-yl)-4-hydroxyphenyl)-5-nitrofuran-2-carboxamide
CID 3117348
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]furan-2-carboxamide
CID 744709
N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-2-furamide
CID 754915

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2356238) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc([N+](=O)[O-])o4)cc3)sc2c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is OKUDLRWYVQPPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6S/c1-12-2-7-15-17(10-12)31-20(23-15)13-3-5-14(6-4-13)22-18(25)11-29-21(26)16-8-9-19(30-16)24(27)28/h2-10H,11H2,1H3,(H,22,25).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 437.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2356238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).