carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide

C18H14ClFN2O3S — CID 171794325

IUPACcarbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide
SMILESO=C(N[C@@H]1CCc2cc(Cl)ccc21)c1cc2c(cc1F)CNS2.O=C=O
InChIInChI=1S/C17H14ClFN2OS.CO2/c18-11-2-3-12-9(5-11)1-4-15(12)21-17(22)13-7-16-10(6-14(13)19)8-20-23-16;2-1-3/h2-3,5-7,15,20H,1,4,8H2,(H,21,22);/t15-;/m1./s1
InChIKeyATTKDCUXGOSTFP-XFULWGLBSA-N
MW392.84 g/mol
LogP3.42
Rot. Bonds2

About carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide

carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide (PubChem CID 171794325) has the molecular formula C18H14ClFN2O3S and a molecular weight of 392.84 g/mol. Its IUPAC name is carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Namecarbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide
PubChem CID171794325
Molecular FormulaC18H14ClFN2O3S
Molecular Weight392.84 g/mol
Exact Mass392.04
IUPAC Namecarbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide
SMILESO=C(N[C@@H]1CCc2cc(Cl)ccc21)c1cc2c(cc1F)CNS2.O=C=O
InChIInChI=1S/C17H14ClFN2OS.CO2/c18-11-2-3-12-9(5-11)1-4-15(12)21-17(22)13-7-16-10(6-14(13)19)8-20-23-16;2-1-3/h2-3,5-7,15,20H,1,4,8H2,(H,21,22);/t15-;/m1./s1
InChIKeyATTKDCUXGOSTFP-XFULWGLBSA-N
XLogP3.42
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide?
The IUPAC name of carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide (CID 171794325) is carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide is O=C(N[C@@H]1CCc2cc(Cl)ccc21)c1cc2c(cc1F)CNS2.O=C=O.
What is the InChIKey of carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide?
The InChIKey is ATTKDCUXGOSTFP-XFULWGLBSA-N. The full InChI is InChI=1S/C17H14ClFN2OS.CO2/c18-11-2-3-12-9(5-11)1-4-15(12)21-17(22)13-7-16-10(6-14(13)19)8-20-23-16;2-1-3/h2-3,5-7,15,20H,1,4,8H2,(H,21,22);/t15-;/m1./s1.
What are the key properties of carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide?
carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide has a molecular weight of 392.84 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 171794325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).