[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C19H14ClN3O6S — CID 5191667

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)C12CCC(=O)N1c1ccccc1S2)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14ClN3O6S/c20-11-5-6-12(14(9-11)23(27)28)21-16(24)10-29-18(26)19-8-7-17(25)22(19)13-3-1-2-4-15(13)30-19/h1-6,9H,7-8,10H2,(H,21,24)
InChIKeyDSIWWRJSVYOAIM-UHFFFAOYSA-N
MW447.86 g/mol
LogP3.36
Rot. Bonds5

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 5191667) has the molecular formula C19H14ClN3O6S and a molecular weight of 447.86 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID5191667
Molecular FormulaC19H14ClN3O6S
Molecular Weight447.86 g/mol
Exact Mass447.03
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)C12CCC(=O)N1c1ccccc1S2)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14ClN3O6S/c20-11-5-6-12(14(9-11)23(27)28)21-16(24)10-29-18(26)19-8-7-17(25)22(19)13-3-1-2-4-15(13)30-19/h1-6,9H,7-8,10H2,(H,21,24)
InChIKeyDSIWWRJSVYOAIM-UHFFFAOYSA-N
XLogP3.36
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 53.36
H-Bond Donors ≤ 51
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

[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687275
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684757
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2686366
[2-(4-hydroxyanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 27911015
[2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684752
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706456
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706457
[2-(2,6-diethylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687262
(3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17480517
N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573795
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 41179808
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17476378

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 5191667) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C(COC(=O)C12CCC(=O)N1c1ccccc1S2)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is DSIWWRJSVYOAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O6S/c20-11-5-6-12(14(9-11)23(27)28)21-16(24)10-29-18(26)19-8-7-17(25)22(19)13-3-1-2-4-15(13)30-19/h1-6,9H,7-8,10H2,(H,21,24).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 447.86 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 5191667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).