2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid

C11H14N6O6S — CID 18322717

IUPAC2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid
SMILESNC(N)=Nc1nc(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)cs1
InChIInChI=1S/C11H14N6O6S/c12-10(13)17-11-16-5(3-24-11)8(21)14-2-6(18)15-4(9(22)23)1-7(19)20/h3-4H,1-2H2,(H,14,21)(H,15,18)(H,19,20)(H,22,23)(H4,12,13,16,17)
InChIKeyFPPODPDYKKSFQA-UHFFFAOYSA-N
MW358.34 g/mol
LogP-2.18
Rot. Bonds8

About 2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid

2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid (PubChem CID 18322717) has the molecular formula C11H14N6O6S and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid
PubChem CID18322717
Molecular FormulaC11H14N6O6S
Molecular Weight358.34 g/mol
Exact Mass358.07
IUPAC Name2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid
SMILESNC(N)=Nc1nc(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)cs1
InChIInChI=1S/C11H14N6O6S/c12-10(13)17-11-16-5(3-24-11)8(21)14-2-6(18)15-4(9(22)23)1-7(19)20/h3-4H,1-2H2,(H,14,21)(H,15,18)(H,19,20)(H,22,23)(H4,12,13,16,17)
InChIKeyFPPODPDYKKSFQA-UHFFFAOYSA-N
XLogP-2.18
TPSA210.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.34
LogP ≤ 5-2.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid (CID 18322717) is 2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid is NC(N)=Nc1nc(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)cs1.
What is the InChIKey of 2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is FPPODPDYKKSFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O6S/c12-10(13)17-11-16-5(3-24-11)8(21)14-2-6(18)15-4(9(22)23)1-7(19)20/h3-4H,1-2H2,(H,14,21)(H,15,18)(H,19,20)(H,22,23)(H4,12,13,16,17).
What are the key properties of 2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid?
2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 358.34 g/mol, XLogP of -2.18, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 18322717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).