N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide

C17H14N2O2S — CID 39952209

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1ccc2ncsc2c1
InChIInChI=1S/C17H14N2O2S/c20-17(11-5-6-14-16(9-11)22-10-18-14)19-13-7-8-21-15-4-2-1-3-12(13)15/h1-6,9-10,13H,7-8H2,(H,19,20)/t13-/m0/s1
InChIKeySEZLTABPYWWKRV-ZDUSSCGKSA-N
MW310.38 g/mol
LogP3.55
Rot. Bonds2

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 39952209) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID39952209
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1ccc2ncsc2c1
InChIInChI=1S/C17H14N2O2S/c20-17(11-5-6-14-16(9-11)22-10-18-14)19-13-7-8-21-15-4-2-1-3-12(13)15/h1-6,9-10,13H,7-8H2,(H,19,20)/t13-/m0/s1
InChIKeySEZLTABPYWWKRV-ZDUSSCGKSA-N
XLogP3.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide (CID 39952209) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide is O=C(N[C@H]1CCOc2ccccc21)c1ccc2ncsc2c1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is SEZLTABPYWWKRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-17(11-5-6-14-16(9-11)22-10-18-14)19-13-7-8-21-15-4-2-1-3-12(13)15/h1-6,9-10,13H,7-8H2,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 310.38 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 39952209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).