2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid

C10H17N7O4S3 — CID 54326805

IUPAC2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid
SMILESNC(N)=Nc1nc(CSCC/C(=N\CC(=O)O)NS(N)(=O)=O)cs1
InChIInChI=1S/C10H17N7O4S3/c11-9(12)16-10-15-6(5-23-10)4-22-2-1-7(14-3-8(18)19)17-24(13,20)21/h5H,1-4H2,(H,14,17)(H,18,19)(H2,13,20,21)(H4,11,12,15,16)
InChIKeySVNGJBVKNXYNRG-UHFFFAOYSA-N
MW395.49 g/mol
LogP-1.05
Rot. Bonds9

About 2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid

2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid (PubChem CID 54326805) has the molecular formula C10H17N7O4S3 and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid
PubChem CID54326805
Molecular FormulaC10H17N7O4S3
Molecular Weight395.49 g/mol
Exact Mass395.05
IUPAC Name2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid
SMILESNC(N)=Nc1nc(CSCC/C(=N\CC(=O)O)NS(N)(=O)=O)cs1
InChIInChI=1S/C10H17N7O4S3/c11-9(12)16-10-15-6(5-23-10)4-22-2-1-7(14-3-8(18)19)17-24(13,20)21/h5H,1-4H2,(H,14,17)(H,18,19)(H2,13,20,21)(H4,11,12,15,16)
InChIKeySVNGJBVKNXYNRG-UHFFFAOYSA-N
XLogP-1.05
TPSA199.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid?
The IUPAC name of 2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid (CID 54326805) is 2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid is NC(N)=Nc1nc(CSCC/C(=N\CC(=O)O)NS(N)(=O)=O)cs1.
What is the InChIKey of 2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid?
The InChIKey is SVNGJBVKNXYNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N7O4S3/c11-9(12)16-10-15-6(5-23-10)4-22-2-1-7(14-3-8(18)19)17-24(13,20)21/h5H,1-4H2,(H,14,17)(H,18,19)(H2,13,20,21)(H4,11,12,15,16).
What are the key properties of 2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid?
2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid has a molecular weight of 395.49 g/mol, XLogP of -1.05, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-1-(sulfamoylamino)propylidene]amino]acetic acid is sourced from PubChem (CID 54326805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).