CID 6331345

C17H18N2NaO4S — CID 6331345

IUPAC—
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C=Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na]
InChIInChI=1S/C17H18N2O4S.Na/c1-17(2)13(16(22)23)19-14(21)12(15(19)24-17)18-11(20)9-8-10-6-4-3-5-7-10;/h3-9,12-13,15H,1-2H3,(H,18,20)(H,22,23);/t12-,13+,15-;/m1./s1
InChIKeyFTJUIACBYFRUKK-ZCGPAKHCSA-N
MW369.40 g/mol
LogP0.95
Rot. Bonds4

About CID 6331345

CID 6331345 (PubChem CID 6331345) has the molecular formula C17H18N2NaO4S and a molecular weight of 369.40 g/mol.

Molecular Properties

Compound NameCID 6331345
PubChem CID6331345
Molecular FormulaC17H18N2NaO4S
Molecular Weight369.40 g/mol
Exact Mass369.09
IUPAC Name—
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C=Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na]
InChIInChI=1S/C17H18N2O4S.Na/c1-17(2)13(16(22)23)19-14(21)12(15(19)24-17)18-11(20)9-8-10-6-4-3-5-7-10;/h3-9,12-13,15H,1-2H3,(H,18,20)(H,22,23);/t12-,13+,15-;/m1./s1
InChIKeyFTJUIACBYFRUKK-ZCGPAKHCSA-N
XLogP0.95
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88828750
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88783030
(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6713928
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771
sodium (2S,5R,6R)-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90661287
CID 18531013
CID 18531013
(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;oxalic acid
CID 175348233
(2S,5R,6R)-6-[[2-amino-1-(4-hydroxyphenoxy)ethenyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70612027

Frequently Asked Questions

What is the IUPAC name of CID 6331345?
The IUPAC name of CID 6331345 (CID 6331345) is not available.
What is the SMILES notation for CID 6331345?
The canonical SMILES for CID 6331345 is CC1(C)S[C@@H]2[C@H](NC(=O)C=Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na].
What is the InChIKey of CID 6331345?
The InChIKey is FTJUIACBYFRUKK-ZCGPAKHCSA-N. The full InChI is InChI=1S/C17H18N2O4S.Na/c1-17(2)13(16(22)23)19-14(21)12(15(19)24-17)18-11(20)9-8-10-6-4-3-5-7-10;/h3-9,12-13,15H,1-2H3,(H,18,20)(H,22,23);/t12-,13+,15-;/m1./s1.
What are the key properties of CID 6331345?
CID 6331345 has a molecular weight of 369.40 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6331345 is sourced from PubChem (CID 6331345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).