(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88691286) has the molecular formula C15H13Cl2N5O6S2 and a molecular weight of 494.34 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	88691286
Molecular Formula	C15H13Cl2N5O6S2
Molecular Weight	494.34 g/mol
Exact Mass	492.97
IUPAC Name	(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	NC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=C(Cl)Cl)c3csc(N)n3)[C@H]2SC1
InChI	InChI=1S/C15H13Cl2N5O6S2/c16-9(17)6(5-3-30-14(18)20-5)10(23)21-7-11(24)22-8(13(25)26)4(1-28-15(19)27)2-29-12(7)22/h3,7,12H,1-2H2,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/t7?,12-/m1/s1
InChIKey	WUSKSFNAGJYUIM-RKSKCOGQSA-N
XLogP	0.71
TPSA	177.94 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.34
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88691286) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=C(Cl)Cl)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WUSKSFNAGJYUIM-RKSKCOGQSA-N. The full InChI is InChI=1S/C15H13Cl2N5O6S2/c16-9(17)6(5-3-30-14(18)20-5)10(23)21-7-11(24)22-8(13(25)26)4(1-28-15(19)27)2-29-12(7)22/h3,7,12H,1-2H2,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/t7?,12-/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 494.34 g/mol, XLogP of 0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3,3-dichloroprop-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88691286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).