2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid

C18H19N3O6S — CID 108792371

IUPAC2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid
SMILESCc1nc2cc(N3CC(C(=O)NC(CCC(=O)O)C(=O)O)CC3=O)ccc2s1
InChIInChI=1S/C18H19N3O6S/c1-9-19-13-7-11(2-4-14(13)28-9)21-8-10(6-15(21)22)17(25)20-12(18(26)27)3-5-16(23)24/h2,4,7,10,12H,3,5-6,8H2,1H3,(H,20,25)(H,23,24)(H,26,27)
InChIKeyXVDDDSNNHDCCTJ-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.39
Rot. Bonds7

About 2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid

2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid (PubChem CID 108792371) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid
PubChem CID108792371
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid
SMILESCc1nc2cc(N3CC(C(=O)NC(CCC(=O)O)C(=O)O)CC3=O)ccc2s1
InChIInChI=1S/C18H19N3O6S/c1-9-19-13-7-11(2-4-14(13)28-9)21-8-10(6-15(21)22)17(25)20-12(18(26)27)3-5-16(23)24/h2,4,7,10,12H,3,5-6,8H2,1H3,(H,20,25)(H,23,24)(H,26,27)
InChIKeyXVDDDSNNHDCCTJ-UHFFFAOYSA-N
XLogP1.39
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 108804601
3-[[4-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]amino]propanoic acid
CID 108804597
1-(2-methyl-1,3-benzothiazol-5-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108737240
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804603
N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792419
3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745421
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 108792356
N-(2,6-difluorophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792344
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 108804559
N-(5-acetamido-2-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792400
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 108792249

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid (CID 108792371) is 2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid is Cc1nc2cc(N3CC(C(=O)NC(CCC(=O)O)C(=O)O)CC3=O)ccc2s1.
What is the InChIKey of 2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid?
The InChIKey is XVDDDSNNHDCCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-9-19-13-7-11(2-4-14(13)28-9)21-8-10(6-15(21)22)17(25)20-12(18(26)27)3-5-16(23)24/h2,4,7,10,12H,3,5-6,8H2,1H3,(H,20,25)(H,23,24)(H,26,27).
What are the key properties of 2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid?
2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid has a molecular weight of 405.43 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 108792371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).