ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C12H15N5O3S3 — CID 120616917

IUPACethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2csc(CCN)n2)s1
InChIInChI=1S/C12H15N5O3S3/c1-2-20-9(18)6-22-12-17-16-11(23-12)15-10(19)7-5-21-8(14-7)3-4-13/h5H,2-4,6,13H2,1H3,(H,15,16,19)
InChIKeyNQLKIKHBGCCKLW-UHFFFAOYSA-N
MW373.49 g/mol
LogP1.40
Rot. Bonds8

About ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 120616917) has the molecular formula C12H15N5O3S3 and a molecular weight of 373.49 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID120616917
Molecular FormulaC12H15N5O3S3
Molecular Weight373.49 g/mol
Exact Mass373.03
IUPAC Nameethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2csc(CCN)n2)s1
InChIInChI=1S/C12H15N5O3S3/c1-2-20-9(18)6-22-12-17-16-11(23-12)15-10(19)7-5-21-8(14-7)3-4-13/h5H,2-4,6,13H2,1H3,(H,15,16,19)
InChIKeyNQLKIKHBGCCKLW-UHFFFAOYSA-N
XLogP1.40
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-(2-aminoethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 107641921
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
2-(2-aminoethyl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 66372668
2-(2-aminoethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 120620106
ethyl 2-[[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264963
ethyl 2-[[5-[[(2R)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264987
ethyl 2-[[5-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55445886
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
2-(2-aminoethyl)-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616958
ethyl 2-[[5-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55386656
ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993207
ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 120616917) is ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2csc(CCN)n2)s1.
What is the InChIKey of ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is NQLKIKHBGCCKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S3/c1-2-20-9(18)6-22-12-17-16-11(23-12)15-10(19)7-5-21-8(14-7)3-4-13/h5H,2-4,6,13H2,1H3,(H,15,16,19).
What are the key properties of ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 373.49 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 120616917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).