3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C21H20N5O4S- — CID 7083995

IUPAC3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCN(C)c1ccc(/C=N\N=C(N)S[C@H]2CC(=O)N(c3cccc(C(=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C21H21N5O4S/c1-25(2)15-8-6-13(7-9-15)12-23-24-21(22)31-17-11-18(27)26(19(17)28)16-5-3-4-14(10-16)20(29)30/h3-10,12,17H,11H2,1-2H3,(H2,22,24)(H,29,30)/p-1/b23-12-/t17-/m0/s1
InChIKeyKXMOXSOZVRRMQX-QWUOEIFBSA-M
MW438.49 g/mol
LogP0.83
Rot. Bonds6

About 3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 7083995) has the molecular formula C21H20N5O4S- and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID7083995
Molecular FormulaC21H20N5O4S-
Molecular Weight438.49 g/mol
Exact Mass438.12
IUPAC Name3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCN(C)c1ccc(/C=N\N=C(N)S[C@H]2CC(=O)N(c3cccc(C(=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C21H21N5O4S/c1-25(2)15-8-6-13(7-9-15)12-23-24-21(22)31-17-11-18(27)26(19(17)28)16-5-3-4-14(10-16)20(29)30/h3-10,12,17H,11H2,1-2H3,(H2,22,24)(H,29,30)/p-1/b23-12-/t17-/m0/s1
InChIKeyKXMOXSOZVRRMQX-QWUOEIFBSA-M
XLogP0.83
TPSA131.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[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
4-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6851143
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidothioate
CID 2836376
[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidothioate
CID 26451407
[(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
3-[3-[(E)-N'-[(E)-furan-2-ylmethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 25250905
3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 7098922
3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7098928
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate
CID 3089468
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of 3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 7083995) is 3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for 3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for 3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CN(C)c1ccc(/C=N\N=C(N)S[C@H]2CC(=O)N(c3cccc(C(=O)[O-])c3)C2=O)cc1.
What is the InChIKey of 3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is KXMOXSOZVRRMQX-QWUOEIFBSA-M. The full InChI is InChI=1S/C21H21N5O4S/c1-25(2)15-8-6-13(7-9-15)12-23-24-21(22)31-17-11-18(27)26(19(17)28)16-5-3-4-14(10-16)20(29)30/h3-10,12,17H,11H2,1-2H3,(H2,22,24)(H,29,30)/p-1/b23-12-/t17-/m0/s1.
What are the key properties of 3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 438.49 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 7083995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).