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

C17H13BrN2O2S — CID 164875010

IUPAC2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1ccc2nc(Br)sc2c1
InChIInChI=1S/C17H13BrN2O2S/c18-17-20-13-6-5-10(9-15(13)23-17)16(21)19-12-7-8-22-14-4-2-1-3-11(12)14/h1-6,9,12H,7-8H2,(H,19,21)/t12-/m0/s1
InChIKeyOSMOYQJKEQFRQI-LBPRGKRZSA-N
MW389.27 g/mol
LogP4.31
Rot. Bonds2

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

2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 164875010) has the molecular formula C17H13BrN2O2S and a molecular weight of 389.27 g/mol. Its IUPAC name is 2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID164875010
Molecular FormulaC17H13BrN2O2S
Molecular Weight389.27 g/mol
Exact Mass387.99
IUPAC Name2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1ccc2nc(Br)sc2c1
InChIInChI=1S/C17H13BrN2O2S/c18-17-20-13-6-5-10(9-15(13)23-17)16(21)19-12-7-8-22-14-4-2-1-3-11(12)14/h1-6,9,12H,7-8H2,(H,19,21)/t12-/m0/s1
InChIKeyOSMOYQJKEQFRQI-LBPRGKRZSA-N
XLogP4.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyridin-4-yl-1,3-benzothiazole-6-carboxamide
CID 164874875
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide
CID 164875095
N-(3,4-dihydro-2H-chromen-4-yl)-2-piperazin-1-yl-1,3-benzothiazole-6-carboxamide
CID 171466726
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 174201478
2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164874834
2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164874924
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide
CID 174199219
4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide
CID 115769510
N-(3,4-dihydro-2H-chromen-4-yl)-3,4-dihydroxybenzamide
CID 103955438
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397
3-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-methoxybenzamide
CID 8819799
4-amino-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 43709544

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide (CID 164875010) is 2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide is O=C(N[C@H]1CCOc2ccccc21)c1ccc2nc(Br)sc2c1.
What is the InChIKey of 2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is OSMOYQJKEQFRQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H13BrN2O2S/c18-17-20-13-6-5-10(9-15(13)23-17)16(21)19-12-7-8-22-14-4-2-1-3-11(12)14/h1-6,9,12H,7-8H2,(H,19,21)/t12-/m0/s1.
What are the key properties of 2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 389.27 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 164875010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).