(6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C35H32ClN5O5S2 — CID 57240126

IUPAC(6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C35H32ClN5O5S2/c1-21(2)46-40-27(30(42)38-28-31(43)41-29(33(44)45)22(18-36)19-47-32(28)41)26-20-48-34(37-26)39-35(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20-21,28,32H,18-19H2,1-2H3,(H,37,39)(H,38,42)(H,44,45)/t28?,32-/m0/s1
InChIKeyUCPDZYMBYCSVPI-YYMSGCCCSA-N
MW702.26 g/mol
LogP5.65
Rot. Bonds12

About (6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57240126) has the molecular formula C35H32ClN5O5S2 and a molecular weight of 702.26 g/mol. Its IUPAC name is (6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57240126
Molecular FormulaC35H32ClN5O5S2
Molecular Weight702.26 g/mol
Exact Mass701.15
IUPAC Name(6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C35H32ClN5O5S2/c1-21(2)46-40-27(30(42)38-28-31(43)41-29(33(44)45)22(18-36)19-47-32(28)41)26-20-48-34(37-26)39-35(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20-21,28,32H,18-19H2,1-2H3,(H,37,39)(H,38,42)(H,44,45)/t28?,32-/m0/s1
InChIKeyUCPDZYMBYCSVPI-YYMSGCCCSA-N
XLogP5.65
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.26
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R)-3-(chloromethyl)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172973039
(6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15166627
(6R,7R)-3-(iodomethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57070927
benzhydryl (6R,7R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131717062
benzhydryl (6S)-3-(chloromethyl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88669271
(6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57201002
(4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131719186
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88740121
methyl (6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88711973
(6R)-7-[[2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712368
(6R)-7-[[2-(2-methoxypropan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712370
(6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(phosphanylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 89181522

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57240126) is (6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UCPDZYMBYCSVPI-YYMSGCCCSA-N. The full InChI is InChI=1S/C35H32ClN5O5S2/c1-21(2)46-40-27(30(42)38-28-31(43)41-29(33(44)45)22(18-36)19-47-32(28)41)26-20-48-34(37-26)39-35(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20-21,28,32H,18-19H2,1-2H3,(H,37,39)(H,38,42)(H,44,45)/t28?,32-/m0/s1.
What are the key properties of (6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 702.26 g/mol, XLogP of 5.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57240126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).