(6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate

C19H21N5O5S2 — CID 166639280

IUPAC(6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
SMILESC/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc4nc(N)sc4c3)[C@H]2SC1.O
InChIInChI=1S/C19H19N5O4S2.H2O/c1-2-3-9-7-29-17-13(16(26)24(17)14(9)18(27)28)23-15(25)12(20)8-4-5-10-11(6-8)30-19(21)22-10;/h2-6,12-13,17H,7,20H2,1H3,(H2,21,22)(H,23,25)(H,27,28);1H2/b3-2+;/t12-,13-,17-;/m1./s1
InChIKeyIOKIMKWTGZVJPY-CIRGZYLNSA-N
MW463.54 g/mol
LogP0.37
Rot. Bonds5

About (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate

(6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate (PubChem CID 166639280) has the molecular formula C19H21N5O5S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name(6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
PubChem CID166639280
Molecular FormulaC19H21N5O5S2
Molecular Weight463.54 g/mol
Exact Mass463.10
IUPAC Name(6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
SMILESC/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc4nc(N)sc4c3)[C@H]2SC1.O
InChIInChI=1S/C19H19N5O4S2.H2O/c1-2-3-9-7-29-17-13(16(26)24(17)14(9)18(27)28)23-15(25)12(20)8-4-5-10-11(6-8)30-19(21)22-10;/h2-6,12-13,17H,7,20H2,1H3,(H2,21,22)(H,23,25)(H,27,28);1H2/b3-2+;/t12-,13-,17-;/m1./s1
InChIKeyIOKIMKWTGZVJPY-CIRGZYLNSA-N
XLogP0.37
TPSA183.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 166639281
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 87750847
(6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70447050
(6R,7R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 156619438
(6S)-7-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54036691
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(Z)-but-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70445909
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13423166
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 5282501
bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637
sodium;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173040685

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate?
The IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate (CID 166639280) is (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate.
What is the SMILES notation for (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate?
The canonical SMILES for (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate is C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc4nc(N)sc4c3)[C@H]2SC1.O.
What is the InChIKey of (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate?
The InChIKey is IOKIMKWTGZVJPY-CIRGZYLNSA-N. The full InChI is InChI=1S/C19H19N5O4S2.H2O/c1-2-3-9-7-29-17-13(16(26)24(17)14(9)18(27)28)23-15(25)12(20)8-4-5-10-11(6-8)30-19(21)22-10;/h2-6,12-13,17H,7,20H2,1H3,(H2,21,22)(H,23,25)(H,27,28);1H2/b3-2+;/t12-,13-,17-;/m1./s1.
What are the key properties of (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate?
(6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate has a molecular weight of 463.54 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate is sourced from PubChem (CID 166639280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).