CID 175927033

C19H18N6NaO5S3 — CID 175927033

IUPAC—
SMILESCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)C(/C=C/c3scnc3C)=CSC12)c1csc(N)n1.[Na]
InChIInChI=1S/C19H18N6O5S3.Na/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10;/h3-7,13-14,17H,1-2H3,(H2,20,22)(H,23,26)(H,28,29);/b4-3+,24-12-;
InChIKeyAYASYEZXRTXRED-CHWMGZEMSA-N
MW529.58 g/mol
LogP0.91
Rot. Bonds7

About CID 175927033

CID 175927033 (PubChem CID 175927033) has the molecular formula C19H18N6NaO5S3 and a molecular weight of 529.58 g/mol.

Molecular Properties

Compound NameCID 175927033
PubChem CID175927033
Molecular FormulaC19H18N6NaO5S3
Molecular Weight529.58 g/mol
Exact Mass529.04
IUPAC Name—
SMILESCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)C(/C=C/c3scnc3C)=CSC12)c1csc(N)n1.[Na]
InChIInChI=1S/C19H18N6O5S3.Na/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10;/h3-7,13-14,17H,1-2H3,(H2,20,22)(H,23,26)(H,28,29);/b4-3+,24-12-;
InChIKeyAYASYEZXRTXRED-CHWMGZEMSA-N
XLogP0.91
TPSA160.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 169094002
2,2-dimethylpropanoyloxymethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 167996271
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6436125
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14501300
sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride
CID 173386781
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 45038590
2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 171395312
acetyloxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 89374538
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 172943888
(6S)-3-(2,2-dibromoethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 56613830
sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 45038589
[(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172971541

Frequently Asked Questions

What is the IUPAC name of CID 175927033?
The IUPAC name of CID 175927033 (CID 175927033) is not available.
What is the SMILES notation for CID 175927033?
The canonical SMILES for CID 175927033 is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)C(/C=C/c3scnc3C)=CSC12)c1csc(N)n1.[Na].
What is the InChIKey of CID 175927033?
The InChIKey is AYASYEZXRTXRED-CHWMGZEMSA-N. The full InChI is InChI=1S/C19H18N6O5S3.Na/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10;/h3-7,13-14,17H,1-2H3,(H2,20,22)(H,23,26)(H,28,29);/b4-3+,24-12-;.
What are the key properties of CID 175927033?
CID 175927033 has a molecular weight of 529.58 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175927033 is sourced from PubChem (CID 175927033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).