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

C20H21N5O4S — CID 57125441

IUPAC(6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CNc3ccc4nc(N)sc4c3)[C@H]2CC1
InChIInChI=1S/C20H21N5O4S/c1-2-3-10-4-7-13-16(18(27)25(13)17(10)19(28)29)24-15(26)9-22-11-5-6-12-14(8-11)30-20(21)23-12/h2-3,5-6,8,13,16,22H,4,7,9H2,1H3,(H2,21,23)(H,24,26)(H,28,29)/t13-,16+/m1/s1
InChIKeyBYOIHBLNVXQANJ-CJNGLKHVSA-N
MW427.49 g/mol
LogP1.69
Rot. Bonds6

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

(6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57125441) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is (6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57125441
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name(6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CNc3ccc4nc(N)sc4c3)[C@H]2CC1
InChIInChI=1S/C20H21N5O4S/c1-2-3-10-4-7-13-16(18(27)25(13)17(10)19(28)29)24-15(26)9-22-11-5-6-12-14(8-11)30-20(21)23-12/h2-3,5-6,8,13,16,22H,4,7,9H2,1H3,(H2,21,23)(H,24,26)(H,28,29)/t13-,16+/m1/s1
InChIKeyBYOIHBLNVXQANJ-CJNGLKHVSA-N
XLogP1.69
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57323792
(4S,6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57005189
(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,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57185450
(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
(6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123312184
(6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87390659
(6S)-3-formyl-7-[[2-(4-hydroxyanilino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18598151
(6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828804
(6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 136508945
(2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 87939442
N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88725845

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57125441) is (6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CNc3ccc4nc(N)sc4c3)[C@H]2CC1.
What is the InChIKey of (6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BYOIHBLNVXQANJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-2-3-10-4-7-13-16(18(27)25(13)17(10)19(28)29)24-15(26)9-22-11-5-6-12-14(8-11)30-20(21)23-12/h2-3,5-6,8,13,16,22H,4,7,9H2,1H3,(H2,21,23)(H,24,26)(H,28,29)/t13-,16+/m1/s1.
What are the key properties of (6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 427.49 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[[2-[(2-amino-1,3-benzothiazol-6-yl)amino]acetyl]amino]-8-oxo-3-prop-1-enyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57125441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).