(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H17FN7O5S3+ — CID 139879564

IUPAC(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1nc(/C(=N/OCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4cc5sccn5c4)CS[C@H]23)cs1
InChIInChI=1S/C19H16FN7O5S3/c20-7-32-24-12(10-6-35-19(21)22-10)15(28)23-13-16(29)27-14(18(30)31)9(5-34-17(13)27)3-25-4-11-26(8-25)1-2-33-11/h1-2,4,6,8,13,17H,3,5,7H2,(H3-,21,22,23,28,30,31)/p+1/b24-12-/t13-,17-/m1/s1
InChIKeyIKSCHTYIPSPBGW-SBGRAJFYSA-O
MW538.59 g/mol
LogP0.41
Rot. Bonds8

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139879564) has the molecular formula C19H17FN7O5S3+ and a molecular weight of 538.59 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID139879564
Molecular FormulaC19H17FN7O5S3+
Molecular Weight538.59 g/mol
Exact Mass538.04
IUPAC Name(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1nc(/C(=N/OCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4cc5sccn5c4)CS[C@H]23)cs1
InChIInChI=1S/C19H16FN7O5S3/c20-7-32-24-12(10-6-35-19(21)22-10)15(28)23-13-16(29)27-14(18(30)31)9(5-34-17(13)27)3-25-4-11-26(8-25)1-2-33-11/h1-2,4,6,8,13,17H,3,5,7H2,(H3-,21,22,23,28,30,31)/p+1/b24-12-/t13-,17-/m1/s1
InChIKeyIKSCHTYIPSPBGW-SBGRAJFYSA-O
XLogP0.41
TPSA155.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139879587
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54133617
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139879773
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139879775
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87236696
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88500542
(6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88740976
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88640393
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(pyrrolo[1,2-a]pyrazin-2-ium-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87236710
(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88663351
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14192881
(6S)-3-(aminomethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88629275

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139879564) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/OCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4cc5sccn5c4)CS[C@H]23)cs1.
What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IKSCHTYIPSPBGW-SBGRAJFYSA-O. The full InChI is InChI=1S/C19H16FN7O5S3/c20-7-32-24-12(10-6-35-19(21)22-10)15(28)23-13-16(29)27-14(18(30)31)9(5-34-17(13)27)3-25-4-11-26(8-25)1-2-33-11/h1-2,4,6,8,13,17H,3,5,7H2,(H3-,21,22,23,28,30,31)/p+1/b24-12-/t13-,17-/m1/s1.
What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 538.59 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139879564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).