2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol

C17H14BrN3OS — CID 135473231

IUPAC2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1O
InChIInChI=1S/C17H14BrN3OS/c1-11(14-4-2-3-5-16(14)22)20-21-17-19-15(10-23-17)12-6-8-13(18)9-7-12/h2-10,22H,1H3,(H,19,21)/b20-11+
InChIKeyDBDJFNMVKTXUCK-RGVLZGJSSA-N
MW388.29 g/mol
LogP5.11
Rot. Bonds4

About 2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol

2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol (PubChem CID 135473231) has the molecular formula C17H14BrN3OS and a molecular weight of 388.29 g/mol. Its IUPAC name is 2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol
PubChem CID135473231
Molecular FormulaC17H14BrN3OS
Molecular Weight388.29 g/mol
Exact Mass387.00
IUPAC Name2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1O
InChIInChI=1S/C17H14BrN3OS/c1-11(14-4-2-3-5-16(14)22)20-21-17-19-15(10-23-17)12-6-8-13(18)9-7-12/h2-10,22H,1H3,(H,19,21)/b20-11+
InChIKeyDBDJFNMVKTXUCK-RGVLZGJSSA-N
XLogP5.11
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol (CID 135473231) is 2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol is C/C(=N\Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1O.
What is the InChIKey of 2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is DBDJFNMVKTXUCK-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H14BrN3OS/c1-11(14-4-2-3-5-16(14)22)20-21-17-19-15(10-23-17)12-6-8-13(18)9-7-12/h2-10,22H,1H3,(H,19,21)/b20-11+.
What are the key properties of 2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol?
2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 388.29 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135473231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).