(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17N5O5S2 — CID 54516547

IUPAC(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC#CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=CC)CS[C@@H]12)c1csc(N)n1
InChIInChI=1S/C18H17N5O5S2/c1-3-5-9-7-29-16-12(15(25)23(16)13(9)17(26)27)21-14(24)11(22-28-6-4-2)10-8-30-18(19)20-10/h2-3,5,8,12,16H,6-7H2,1H3,(H2,19,20)(H,21,24)(H,26,27)/t12-,16+/m1/s1
InChIKeyYMUVVONBMRNUTD-WBMJQRKESA-N
MW447.50 g/mol
LogP0.39
Rot. Bonds7

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54516547) has the molecular formula C18H17N5O5S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54516547
Molecular FormulaC18H17N5O5S2
Molecular Weight447.50 g/mol
Exact Mass447.07
IUPAC Name(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC#CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=CC)CS[C@@H]12)c1csc(N)n1
InChIInChI=1S/C18H17N5O5S2/c1-3-5-9-7-29-16-12(15(25)23(16)13(9)17(26)27)21-14(24)11(22-28-6-4-2)10-8-30-18(19)20-10/h2-3,5,8,12,16H,6-7H2,1H3,(H2,19,20)(H,21,24)(H,26,27)/t12-,16+/m1/s1
InChIKeyYMUVVONBMRNUTD-WBMJQRKESA-N
XLogP0.39
TPSA147.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88619007
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-(2-chloroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54339645
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(Z)-hex-1-en-3-ynyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172930662
(6R,7R)-7-[[(2Z)-2-(2-(15N)azanyl-(213C,315N)1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 71314608
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87541107
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712466
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139627201
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(Z)-pent-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14052463
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 171148477
(6S,7R)-3-[(Z)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88669830
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10938930
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-dimethylphosphorylethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 59000533

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54516547) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C#CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=CC)CS[C@@H]12)c1csc(N)n1.
What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YMUVVONBMRNUTD-WBMJQRKESA-N. The full InChI is InChI=1S/C18H17N5O5S2/c1-3-5-9-7-29-16-12(15(25)23(16)13(9)17(26)27)21-14(24)11(22-28-6-4-2)10-8-30-18(19)20-10/h2-3,5,8,12,16H,6-7H2,1H3,(H2,19,20)(H,21,24)(H,26,27)/t12-,16+/m1/s1.
What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 447.50 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54516547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).