3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid

C17H14N4O4S2 — CID 7098922

IUPAC3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
SMILESNC(=N/N=C\c1cccs1)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C17H14N4O4S2/c18-17(20-19-9-12-5-2-6-26-12)27-13-8-14(22)21(15(13)23)11-4-1-3-10(7-11)16(24)25/h1-7,9,13H,8H2,(H2,18,20)(H,24,25)/b19-9-/t13-/m1/s1
InChIKeyKSBPLARJAWFBPX-JFPGXGMNSA-N
MW402.46 g/mol
LogP2.16
Rot. Bonds5

About 3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid

3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid (PubChem CID 7098922) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
PubChem CID7098922
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
SMILESNC(=N/N=C\c1cccs1)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C17H14N4O4S2/c18-17(20-19-9-12-5-2-6-26-12)27-13-8-14(22)21(15(13)23)11-4-1-3-10(7-11)16(24)25/h1-7,9,13H,8H2,(H2,18,20)(H,24,25)/b19-9-/t13-/m1/s1
InChIKeyKSBPLARJAWFBPX-JFPGXGMNSA-N
XLogP2.16
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(E)-N'-[(E)-furan-2-ylmethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 25250905
3-[3-[N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 3825880
3-[3-[N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 172980689
3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7098928
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7429482
3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7083995
4-[3-[N'-[(E)-(3-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 172915262
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-furan-2-ylmethylideneamino]carbamimidothioate
CID 6753744
4-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6851143
[(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate
CID 98116707
[1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(3-nitrophenyl)methylideneamino]carbamimidothioate
CID 126468766

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid (CID 7098922) is 3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid is NC(=N/N=C\c1cccs1)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid?
The InChIKey is KSBPLARJAWFBPX-JFPGXGMNSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c18-17(20-19-9-12-5-2-6-26-12)27-13-8-14(22)21(15(13)23)11-4-1-3-10(7-11)16(24)25/h1-7,9,13H,8H2,(H2,18,20)(H,24,25)/b19-9-/t13-/m1/s1.
What are the key properties of 3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid?
3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid has a molecular weight of 402.46 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 7098922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).