4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid

C15H20ClN3O5S2 — CID 134422969

IUPAC4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(=O)O)cc2Cl)CS1=O
InChIInChI=1S/C15H20ClN3O5S2/c1-14(2,3)24-13(22)17-12-18-15(4,7-26(23)19(12)5)10-8(16)6-9(25-10)11(20)21/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22)/t15-,26?/m0/s1
InChIKeyKYYYWUKBXQMBDN-DKJAIQOISA-N
MW421.93 g/mol
LogP2.80
Rot. Bonds2

About 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid

4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid (PubChem CID 134422969) has the molecular formula C15H20ClN3O5S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid
PubChem CID134422969
Molecular FormulaC15H20ClN3O5S2
Molecular Weight421.93 g/mol
Exact Mass421.05
IUPAC Name4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(=O)O)cc2Cl)CS1=O
InChIInChI=1S/C15H20ClN3O5S2/c1-14(2,3)24-13(22)17-12-18-15(4,7-26(23)19(12)5)10-8(16)6-9(25-10)11(20)21/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22)/t15-,26?/m0/s1
InChIKeyKYYYWUKBXQMBDN-DKJAIQOISA-N
XLogP2.80
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid (CID 134422969) is 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(=O)O)cc2Cl)CS1=O.
What is the InChIKey of 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is KYYYWUKBXQMBDN-DKJAIQOISA-N. The full InChI is InChI=1S/C15H20ClN3O5S2/c1-14(2,3)24-13(22)17-12-18-15(4,7-26(23)19(12)5)10-8(16)6-9(25-10)11(20)21/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22)/t15-,26?/m0/s1.
What are the key properties of 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid?
4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 421.93 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 134422969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).