N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid

C17H17N5O4S2 — CID 155939716

IUPACN-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid
SMILESNc1nc(CNC(=O)C2CC(=O)N(c3nc4ccccc4s3)C2)cs1.O=CO
InChIInChI=1S/C16H15N5O2S2.CH2O2/c17-15-19-10(8-24-15)6-18-14(23)9-5-13(22)21(7-9)16-20-11-3-1-2-4-12(11)25-16;2-1-3/h1-4,8-9H,5-7H2,(H2,17,19)(H,18,23);1H,(H,2,3)
InChIKeyQUYSFEWXBLCQIQ-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.71
Rot. Bonds4

About N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid

N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid (PubChem CID 155939716) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid
PubChem CID155939716
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC NameN-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid
SMILESNc1nc(CNC(=O)C2CC(=O)N(c3nc4ccccc4s3)C2)cs1.O=CO
InChIInChI=1S/C16H15N5O2S2.CH2O2/c17-15-19-10(8-24-15)6-18-14(23)9-5-13(22)21(7-9)16-20-11-3-1-2-4-12(11)25-16;2-1-3/h1-4,8-9H,5-7H2,(H2,17,19)(H,18,23);1H,(H,2,3)
InChIKeyQUYSFEWXBLCQIQ-UHFFFAOYSA-N
XLogP1.71
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 155502490
N-(3H-benzimidazol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 155492188
1-(1,3-benzothiazol-2-yl)-5-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 155508099
(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077557
(3R)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077556
1-(1,3-benzothiazol-2-yl)-N-[1-(methoxymethyl)cyclopentyl]-5-oxopyrrolidine-3-carboxamide
CID 155508924
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46588771
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 154564563
4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 154822246
1-(1,3-benzothiazol-2-yl)-4-(3-pyridin-4-ylazetidine-1-carbonyl)pyrrolidin-2-one
CID 155497755
1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 154563363
1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710737

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid?
The IUPAC name of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid (CID 155939716) is N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid.
What is the SMILES notation for N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid?
The canonical SMILES for N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid is Nc1nc(CNC(=O)C2CC(=O)N(c3nc4ccccc4s3)C2)cs1.O=CO.
What is the InChIKey of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid?
The InChIKey is QUYSFEWXBLCQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S2.CH2O2/c17-15-19-10(8-24-15)6-18-14(23)9-5-13(22)21(7-9)16-20-11-3-1-2-4-12(11)25-16;2-1-3/h1-4,8-9H,5-7H2,(H2,17,19)(H,18,23);1H,(H,2,3).
What are the key properties of N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid?
N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid has a molecular weight of 419.49 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid is sourced from PubChem (CID 155939716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).