(3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid

C13H19N9O4S — CID 170929155

IUPAC(3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@@H](C(=O)O)NC(=O)N2[C@H]1C(=O)N(CCN=[N+]=[N-])CCN=[N+]=[N-]
InChIInChI=1S/C13H19N9O4S/c1-13(2)8(22-10(27-13)7(11(24)25)18-12(22)26)9(23)21(5-3-16-19-14)6-4-17-20-15/h7-8,10H,3-6H2,1-2H3,(H,18,26)(H,24,25)/t7-,8-,10+/m0/s1
InChIKeyLEKWZECGODUJPT-OYNCUSHFSA-N
MW397.42 g/mol
LogP1.13
Rot. Bonds8

About (3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid

(3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid (PubChem CID 170929155) has the molecular formula C13H19N9O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is (3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid.

Molecular Properties

Compound Name(3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
PubChem CID170929155
Molecular FormulaC13H19N9O4S
Molecular Weight397.42 g/mol
Exact Mass397.13
IUPAC Name(3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@@H](C(=O)O)NC(=O)N2[C@H]1C(=O)N(CCN=[N+]=[N-])CCN=[N+]=[N-]
InChIInChI=1S/C13H19N9O4S/c1-13(2)8(22-10(27-13)7(11(24)25)18-12(22)26)9(23)21(5-3-16-19-14)6-4-17-20-15/h7-8,10H,3-6H2,1-2H3,(H,18,26)(H,24,25)/t7-,8-,10+/m0/s1
InChIKeyLEKWZECGODUJPT-OYNCUSHFSA-N
XLogP1.13
TPSA187.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
The IUPAC name of (3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid (CID 170929155) is (3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid.
What is the SMILES notation for (3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
The canonical SMILES for (3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid is CC1(C)S[C@@H]2[C@@H](C(=O)O)NC(=O)N2[C@H]1C(=O)N(CCN=[N+]=[N-])CCN=[N+]=[N-].
What is the InChIKey of (3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
The InChIKey is LEKWZECGODUJPT-OYNCUSHFSA-N. The full InChI is InChI=1S/C13H19N9O4S/c1-13(2)8(22-10(27-13)7(11(24)25)18-12(22)26)9(23)21(5-3-16-19-14)6-4-17-20-15/h7-8,10H,3-6H2,1-2H3,(H,18,26)(H,24,25)/t7-,8-,10+/m0/s1.
What are the key properties of (3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid?
(3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid has a molecular weight of 397.42 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,7aR)-3-[bis(2-azidoethyl)carbamoyl]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid is sourced from PubChem (CID 170929155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).