(6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C17H17ClN4O7S2 — CID 173429370

IUPAC(6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=CCl)c3csc(NC=O)n3)C(=O)N2C1
InChIInChI=1S/C17H17ClN4O7S2/c1-8(24)29-5-17(15(27)28)4-22-13(26)11(14(22)31-6-17)21-12(25)9(2-18)10-3-30-16(20-10)19-7-23/h2-3,7,11,14H,4-6H2,1H3,(H,21,25)(H,27,28)(H,19,20,23)/t11?,14-,17?/m1/s1
InChIKeyOGQGTBPSMGIOSZ-CHHLVHLRSA-N
MW488.93 g/mol
LogP0.33
Rot. Bonds8

About (6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173429370) has the molecular formula C17H17ClN4O7S2 and a molecular weight of 488.93 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID173429370
Molecular FormulaC17H17ClN4O7S2
Molecular Weight488.93 g/mol
Exact Mass488.02
IUPAC Name(6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=CCl)c3csc(NC=O)n3)C(=O)N2C1
InChIInChI=1S/C17H17ClN4O7S2/c1-8(24)29-5-17(15(27)28)4-22-13(26)11(14(22)31-6-17)21-12(25)9(2-18)10-3-30-16(20-10)19-7-23/h2-3,7,11,14H,4-6H2,1H3,(H,21,25)(H,27,28)(H,19,20,23)/t11?,14-,17?/m1/s1
InChIKeyOGQGTBPSMGIOSZ-CHHLVHLRSA-N
XLogP0.33
TPSA155.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173414780
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173108910
(6R)-3-(acetyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88683629
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173429409
(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88606961
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88706459
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420796
(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70503507
sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88703181
(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(4-methylphenyl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88691652
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173406471
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420779

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173429370) is (6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=CCl)c3csc(NC=O)n3)C(=O)N2C1.
What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is OGQGTBPSMGIOSZ-CHHLVHLRSA-N. The full InChI is InChI=1S/C17H17ClN4O7S2/c1-8(24)29-5-17(15(27)28)4-22-13(26)11(14(22)31-6-17)21-12(25)9(2-18)10-3-30-16(20-10)19-7-23/h2-3,7,11,14H,4-6H2,1H3,(H,21,25)(H,27,28)(H,19,20,23)/t11?,14-,17?/m1/s1.
What are the key properties of (6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 488.93 g/mol, XLogP of 0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173429370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).