(6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H20N2O5S3 — CID 22826766

IUPAC(6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1csc(SC(CC(=O)OCc2ccccc2)C2=C(C(=O)O)N3C(=O)C[C@@H]3SC2)n1
InChIInChI=1S/C21H20N2O5S3/c1-12-10-30-21(22-12)31-15(7-18(25)28-9-13-5-3-2-4-6-13)14-11-29-17-8-16(24)23(17)19(14)20(26)27/h2-6,10,15,17H,7-9,11H2,1H3,(H,26,27)/t15?,17-/m0/s1
InChIKeyPQRAWYTYNXNUBB-LWKPJOBUSA-N
MW476.60 g/mol
LogP3.69
Rot. Bonds8

About (6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22826766) has the molecular formula C21H20N2O5S3 and a molecular weight of 476.60 g/mol. Its IUPAC name is (6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22826766
Molecular FormulaC21H20N2O5S3
Molecular Weight476.60 g/mol
Exact Mass476.05
IUPAC Name(6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1csc(SC(CC(=O)OCc2ccccc2)C2=C(C(=O)O)N3C(=O)C[C@@H]3SC2)n1
InChIInChI=1S/C21H20N2O5S3/c1-12-10-30-21(22-12)31-15(7-18(25)28-9-13-5-3-2-4-6-13)14-11-29-17-8-16(24)23(17)19(14)20(26)27/h2-6,10,15,17H,7-9,11H2,1H3,(H,26,27)/t15?,17-/m0/s1
InChIKeyPQRAWYTYNXNUBB-LWKPJOBUSA-N
XLogP3.69
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88836260
3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174861390
(6R)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70165325
(6S)-3-[[4-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22826760
(6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54474407
3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine
CID 175866003
(6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88626125
(6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54246026
(6R,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70265592
benzyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 3704549
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 60601392
3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22826766) is (6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1csc(SC(CC(=O)OCc2ccccc2)C2=C(C(=O)O)N3C(=O)C[C@@H]3SC2)n1.
What is the InChIKey of (6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PQRAWYTYNXNUBB-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H20N2O5S3/c1-12-10-30-21(22-12)31-15(7-18(25)28-9-13-5-3-2-4-6-13)14-11-29-17-8-16(24)23(17)19(14)20(26)27/h2-6,10,15,17H,7-9,11H2,1H3,(H,26,27)/t15?,17-/m0/s1.
What are the key properties of (6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 476.60 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22826766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).