methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid

C19H17N3O5S — CID 21026145

IUPACmethyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid
SMILESCN(C[C@@H]1CN(c2ccc(-n3c(=O)oc4ccccc43)cc2)C(=O)O1)C(=O)S
InChIInChI=1S/C19H17N3O5S/c1-20(19(25)28)10-14-11-21(17(23)26-14)12-6-8-13(9-7-12)22-15-4-2-3-5-16(15)27-18(22)24/h2-9,14H,10-11H2,1H3,(H,25,28)/t14-/m1/s1
InChIKeyRQBPWWMDKHKINC-CQSZACIVSA-N
MW399.43 g/mol
LogP2.89
Rot. Bonds4

About methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid

methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid (PubChem CID 21026145) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid.

Molecular Properties

Compound Namemethyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid
PubChem CID21026145
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Namemethyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid
SMILESCN(C[C@@H]1CN(c2ccc(-n3c(=O)oc4ccccc43)cc2)C(=O)O1)C(=O)S
InChIInChI=1S/C19H17N3O5S/c1-20(19(25)28)10-14-11-21(17(23)26-14)12-6-8-13(9-7-12)22-15-4-2-3-5-16(15)27-18(22)24/h2-9,14H,10-11H2,1H3,(H,25,28)/t14-/m1/s1
InChIKeyRQBPWWMDKHKINC-CQSZACIVSA-N
XLogP2.89
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid?
The IUPAC name of methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid (CID 21026145) is methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid.
What is the SMILES notation for methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid?
The canonical SMILES for methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid is CN(C[C@@H]1CN(c2ccc(-n3c(=O)oc4ccccc43)cc2)C(=O)O1)C(=O)S.
What is the InChIKey of methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid?
The InChIKey is RQBPWWMDKHKINC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-20(19(25)28)10-14-11-21(17(23)26-14)12-6-8-13(9-7-12)22-15-4-2-3-5-16(15)27-18(22)24/h2-9,14H,10-11H2,1H3,(H,25,28)/t14-/m1/s1.
What are the key properties of methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid?
methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid has a molecular weight of 399.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid is sourced from PubChem (CID 21026145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).