(4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N5O4S — CID 57005189

IUPAC(4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[C@@H]1C=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CNc3ccc4nc(N)sc4c3)[C@H]2C1
InChIInChI=1S/C18H19N5O4S/c1-8-4-11-15(16(25)23(11)12(5-8)17(26)27)22-14(24)7-20-9-2-3-10-13(6-9)28-18(19)21-10/h2-3,5-6,8,11,15,20H,4,7H2,1H3,(H2,19,21)(H,22,24)(H,26,27)/t8-,11+,15-/m0/s1
InChIKeyNCQZTBYXGVPQAK-AVZKPZGTSA-N
MW401.45 g/mol
LogP0.99
Rot. Bonds5

About (4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57005189) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is (4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57005189
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name(4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[C@@H]1C=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CNc3ccc4nc(N)sc4c3)[C@H]2C1
InChIInChI=1S/C18H19N5O4S/c1-8-4-11-15(16(25)23(11)12(5-8)17(26)27)22-14(24)7-20-9-2-3-10-13(6-9)28-18(19)21-10/h2-3,5-6,8,11,15,20H,4,7H2,1H3,(H2,19,21)(H,22,24)(H,26,27)/t8-,11+,15-/m0/s1
InChIKeyNCQZTBYXGVPQAK-AVZKPZGTSA-N
XLogP0.99
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57005189) is (4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1C=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CNc3ccc4nc(N)sc4c3)[C@H]2C1.
What is the InChIKey of (4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NCQZTBYXGVPQAK-AVZKPZGTSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-8-4-11-15(16(25)23(11)12(5-8)17(26)27)22-14(24)7-20-9-2-3-10-13(6-9)28-18(19)21-10/h2-3,5-6,8,11,15,20H,4,7H2,1H3,(H2,19,21)(H,22,24)(H,26,27)/t8-,11+,15-/m0/s1.
What are the key properties of (4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 401.45 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57005189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).