methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C17H18N4O4S — CID 168564799

IUPACmethyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)N2CCN=C2S3)C(=O)N(CCO)C1
InChIInChI=1S/C17H18N4O4S/c1-25-16(24)11-9-20(6-7-22)15(23)14(11)19-10-2-3-13-12(8-10)21-5-4-18-17(21)26-13/h2-3,8,19,22H,4-7,9H2,1H3
InChIKeyAHLLSXOKVZEFTE-UHFFFAOYSA-N
MW374.42 g/mol
LogP0.64
Rot. Bonds5

About methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564799) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564799
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Namemethyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)N2CCN=C2S3)C(=O)N(CCO)C1
InChIInChI=1S/C17H18N4O4S/c1-25-16(24)11-9-20(6-7-22)15(23)14(11)19-10-2-3-13-12(8-10)21-5-4-18-17(21)26-13/h2-3,8,19,22H,4-7,9H2,1H3
InChIKeyAHLLSXOKVZEFTE-UHFFFAOYSA-N
XLogP0.64
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564788
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid
CID 168562118
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[3-(4-ethyltriazol-1-yl)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564776
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564799) is methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3c(c2)N2CCN=C2S3)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is AHLLSXOKVZEFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-25-16(24)11-9-20(6-7-22)15(23)14(11)19-10-2-3-13-12(8-10)21-5-4-18-17(21)26-13/h2-3,8,19,22H,4-7,9H2,1H3.
What are the key properties of methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).