2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide

C17H23N9O2S3 — CID 88637429

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
SMILESCN(C)CCn1nnnc1SCC1=CN2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIInChI=1S/C17H23N9O2S3/c1-24(2)3-4-26-17(21-22-23-26)31-8-10-6-25-14(28)13(15(25)29-7-10)20-12(27)5-11-9-30-16(18)19-11/h6,9,13,15H,3-5,7-8H2,1-2H3,(H2,18,19)(H,20,27)/t13-,15-/m1/s1
InChIKeyUJTMAXZXDMVFCA-UKRRQHHQSA-N
MW481.63 g/mol
LogP-0.11
Rot. Bonds9

About 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide (PubChem CID 88637429) has the molecular formula C17H23N9O2S3 and a molecular weight of 481.63 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
PubChem CID88637429
Molecular FormulaC17H23N9O2S3
Molecular Weight481.63 g/mol
Exact Mass481.11
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
SMILESCN(C)CCn1nnnc1SCC1=CN2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIInChI=1S/C17H23N9O2S3/c1-24(2)3-4-26-17(21-22-23-26)31-8-10-6-25-14(28)13(15(25)29-7-10)20-12(27)5-11-9-30-16(18)19-11/h6,9,13,15H,3-5,7-8H2,1-2H3,(H2,18,19)(H,20,27)/t13-,15-/m1/s1
InChIKeyUJTMAXZXDMVFCA-UKRRQHHQSA-N
XLogP-0.11
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide with MolForge

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Related Compounds

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate;hydrochloride
CID 174765378
2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
CID 88741770
1-(4-methylpentanoyloxy)ethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88696968
1-(2-methylpropoxycarbonyloxy)ethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13387247
[2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18602995
1-(cyclopentanecarbonyloxy)ethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88721318
2-cyclohexyloxycarbonyloxyethyl (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
CID 88731804
(5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 141484302
1-hexanoyloxybutyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88642590
1-(2-methylbutoxycarbonyloxy)ethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13387255
1-pentanoyloxybutyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
CID 88642999
1-cyclohexyloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91604442

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide (CID 88637429) is 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide is CN(C)CCn1nnnc1SCC1=CN2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?
The InChIKey is UJTMAXZXDMVFCA-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H23N9O2S3/c1-24(2)3-4-26-17(21-22-23-26)31-8-10-6-25-14(28)13(15(25)29-7-10)20-12(27)5-11-9-30-16(18)19-11/h6,9,13,15H,3-5,7-8H2,1-2H3,(H2,18,19)(H,20,27)/t13-,15-/m1/s1.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide has a molecular weight of 481.63 g/mol, XLogP of -0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide is sourced from PubChem (CID 88637429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).