3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate

C21H16N3O2S- — CID 134112580

IUPAC3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1c([O-])n2c3c(cccc13)CCC2
InChIInChI=1S/C21H17N3O2S/c25-19(23-21-22-16(12-27-21)13-6-2-1-3-7-13)17-15-10-4-8-14-9-5-11-24(18(14)15)20(17)26/h1-4,6-8,10,12,26H,5,9,11H2,(H,22,23,25)/p-1
InChIKeyZAALVOMHSOALOL-UHFFFAOYSA-M
MW374.45 g/mol
LogP4.04
Rot. Bonds3

About 3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate

3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate (PubChem CID 134112580) has the molecular formula C21H16N3O2S- and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate.

Molecular Properties

Compound Name3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate
PubChem CID134112580
Molecular FormulaC21H16N3O2S-
Molecular Weight374.45 g/mol
Exact Mass374.10
IUPAC Name3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1c([O-])n2c3c(cccc13)CCC2
InChIInChI=1S/C21H17N3O2S/c25-19(23-21-22-16(12-27-21)13-6-2-1-3-7-13)17-15-10-4-8-14-9-5-11-24(18(14)15)20(17)26/h1-4,6-8,10,12,26H,5,9,11H2,(H,22,23,25)/p-1
InChIKeyZAALVOMHSOALOL-UHFFFAOYSA-M
XLogP4.04
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54691459
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54689215
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
4-hydroxy-1-methyl-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxamide
CID 54687744
N-(4-phenyl-1,3-thiazol-2-yl)thiophene-3-carboxamide
CID 17417127
2,6-dimethoxy-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 5074710
1-methyl-6-oxo-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide
CID 4884176
4-bromo-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 988802
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 4061506
4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 41073040

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate?
The IUPAC name of 3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate (CID 134112580) is 3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate.
What is the SMILES notation for 3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate?
The canonical SMILES for 3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate is O=C(Nc1nc(-c2ccccc2)cs1)c1c([O-])n2c3c(cccc13)CCC2.
What is the InChIKey of 3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate?
The InChIKey is ZAALVOMHSOALOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17N3O2S/c25-19(23-21-22-16(12-27-21)13-6-2-1-3-7-13)17-15-10-4-8-14-9-5-11-24(18(14)15)20(17)26/h1-4,6-8,10,12,26H,5,9,11H2,(H,22,23,25)/p-1.
What are the key properties of 3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate?
3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate has a molecular weight of 374.45 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate is sourced from PubChem (CID 134112580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).