(4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

About (4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 12069995) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is (4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name	(4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID	12069995
Molecular Formula	C16H16ClN3O4S
Molecular Weight	381.84 g/mol
Exact Mass	381.06
IUPAC Name	(4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3c[n+]4cn(C)c(Cl)c4s3)[C@H](C)[C@H]12
InChI	InChI=1S/C16H16ClN3O4S/c1-6-9(8-4-19-5-18(3)13(17)15(19)25-8)12(16(23)24)20-11(6)10(7(2)21)14(20)22/h4-7,10-11,21H,1-3H3/t6-,7+,10+,11+/m0/s1
InChIKey	NVMXHXUOQKJITH-AMDBMLIDSA-N
XLogP	-0.20
TPSA	89.70 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.84
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 12069995) is (4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3c[n+]4cn(C)c(Cl)c4s3)[C@H](C)[C@H]12.

What is the InChIKey of (4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is NVMXHXUOQKJITH-AMDBMLIDSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c1-6-9(8-4-19-5-18(3)13(17)15(19)25-8)12(16(23)24)20-11(6)10(7(2)21)14(20)22/h4-7,10-11,21H,1-3H3/t6-,7+,10+,11+/m0/s1.

What are the key properties of (4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 381.84 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-(7-chloro-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 12069995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).