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

C7H9N5O3S — CID 18323037

IUPAC2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESNC(N)=Nc1nc(C(=O)NCC(=O)O)cs1
InChIInChI=1S/C7H9N5O3S/c8-6(9)12-7-11-3(2-16-7)5(15)10-1-4(13)14/h2H,1H2,(H,10,15)(H,13,14)(H4,8,9,11,12)
InChIKeyISGKRGOIDPYQOU-UHFFFAOYSA-N
MW243.25 g/mol
LogP-1.14
Rot. Bonds4

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

2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid (PubChem CID 18323037) has the molecular formula C7H9N5O3S and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
PubChem CID18323037
Molecular FormulaC7H9N5O3S
Molecular Weight243.25 g/mol
Exact Mass243.04
IUPAC Name2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESNC(N)=Nc1nc(C(=O)NCC(=O)O)cs1
InChIInChI=1S/C7H9N5O3S/c8-6(9)12-7-11-3(2-16-7)5(15)10-1-4(13)14/h2H,1H2,(H,10,15)(H,13,14)(H4,8,9,11,12)
InChIKeyISGKRGOIDPYQOU-UHFFFAOYSA-N
XLogP-1.14
TPSA143.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54366435
2-[(2-anilino-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 42813690
2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45260462
2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 43354490
2-[[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 42795716
2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050506
N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 10661107
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050494
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate
CID 13229295
2-(diaminomethylideneamino)-N-(5-ethoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050501
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
CID 15050541

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid (CID 18323037) is 2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid is NC(N)=Nc1nc(C(=O)NCC(=O)O)cs1.
What is the InChIKey of 2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The InChIKey is ISGKRGOIDPYQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O3S/c8-6(9)12-7-11-3(2-16-7)5(15)10-1-4(13)14/h2H,1H2,(H,10,15)(H,13,14)(H4,8,9,11,12).
What are the key properties of 2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid?
2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid has a molecular weight of 243.25 g/mol, XLogP of -1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 18323037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).