N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide

C23H15BrN2O2S — CID 3599257

IUPACN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C23H15BrN2O2S/c1-2-14-26-20-13-10-17(24)15-21(20)29-23(26)25-22(27)16-8-11-19(12-9-16)28-18-6-4-3-5-7-18/h1,3-13,15H,14H2/b25-23-
InChIKeyBSARXYCTMOZFDQ-BZZOAKBMSA-N
MW463.36 g/mol
LogP5.63
Rot. Bonds4

About N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide

N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide (PubChem CID 3599257) has the molecular formula C23H15BrN2O2S and a molecular weight of 463.36 g/mol. Its IUPAC name is N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide.

Molecular Properties

Compound NameN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
PubChem CID3599257
Molecular FormulaC23H15BrN2O2S
Molecular Weight463.36 g/mol
Exact Mass462.00
IUPAC NameN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C23H15BrN2O2S/c1-2-14-26-20-13-10-17(24)15-21(20)29-23(26)25-22(27)16-8-11-19(12-9-16)28-18-6-4-3-5-7-18/h1,3-13,15H,14H2/b25-23-
InChIKeyBSARXYCTMOZFDQ-BZZOAKBMSA-N
XLogP5.63
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3633646
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-chlorobenzamide
CID 4195054
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide
CID 4195163
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4611043
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
4-chloro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3364118
3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5093286
N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 30680301
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 4146166

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The IUPAC name of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide (CID 3599257) is N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide.
What is the SMILES notation for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The canonical SMILES for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide is C#CCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
The InChIKey is BSARXYCTMOZFDQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H15BrN2O2S/c1-2-14-26-20-13-10-17(24)15-21(20)29-23(26)25-22(27)16-8-11-19(12-9-16)28-18-6-4-3-5-7-18/h1,3-13,15H,14H2/b25-23-.
What are the key properties of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide?
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide has a molecular weight of 463.36 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide is sourced from PubChem (CID 3599257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).