CID 18531013

C19H21N3NaO6S — CID 18531013

IUPAC—
SMILESCc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.O.[Na]
InChIInChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/t13-,14+,17-;;/m1../s1
InChIKeySNNRZFMTISMWEY-VICXVTCVSA-N
MW442.45 g/mol
LogP0.69
Rot. Bonds4

About CID 18531013

CID 18531013 (PubChem CID 18531013) has the molecular formula C19H21N3NaO6S and a molecular weight of 442.45 g/mol.

Molecular Properties

Compound NameCID 18531013
PubChem CID18531013
Molecular FormulaC19H21N3NaO6S
Molecular Weight442.45 g/mol
Exact Mass442.10
IUPAC Name—
SMILESCc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.O.[Na]
InChIInChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/t13-,14+,17-;;/m1../s1
InChIKeySNNRZFMTISMWEY-VICXVTCVSA-N
XLogP0.69
TPSA144.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

butanedioic acid;(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 175016837
sodium;(2S,5S,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
CID 126968543
methyl (2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23278033
sodium (2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23667631
(5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid
CID 70605303
6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 3041
(2R,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093272
(2S,5R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12884190
(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid
CID 146459698
sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate
CID 70604801
(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-3,3-dimethyl-6-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56841086
1-chloropentane;(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 174715340

Frequently Asked Questions

What is the IUPAC name of CID 18531013?
The IUPAC name of CID 18531013 (CID 18531013) is not available.
What is the SMILES notation for CID 18531013?
The canonical SMILES for CID 18531013 is Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.O.[Na].
What is the InChIKey of CID 18531013?
The InChIKey is SNNRZFMTISMWEY-VICXVTCVSA-N. The full InChI is InChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/t13-,14+,17-;;/m1../s1.
What are the key properties of CID 18531013?
CID 18531013 has a molecular weight of 442.45 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18531013 is sourced from PubChem (CID 18531013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).