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

C23H15ClN2O2S — CID 4146166

IUPACN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C23H15ClN2O2S/c1-2-14-26-19-13-12-16(24)15-21(19)29-23(26)25-22(27)18-10-6-7-11-20(18)28-17-8-4-3-5-9-17/h1,3-13,15H,14H2/b25-23-
InChIKeyBGQHAPGWDQRZJF-BZZOAKBMSA-N
MW418.91 g/mol
LogP5.52
Rot. Bonds4

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

N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide (PubChem CID 4146166) has the molecular formula C23H15ClN2O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide.

Molecular Properties

Compound NameN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
PubChem CID4146166
Molecular FormulaC23H15ClN2O2S
Molecular Weight418.91 g/mol
Exact Mass418.05
IUPAC NameN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C23H15ClN2O2S/c1-2-14-26-19-13-12-16(24)15-21(19)29-23(26)25-22(27)18-10-6-7-11-20(18)28-17-8-4-3-5-9-17/h1,3-13,15H,14H2/b25-23-
InChIKeyBGQHAPGWDQRZJF-BZZOAKBMSA-N
XLogP5.52
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.91
LogP ≤ 55.52
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

2-phenoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007392
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3293382
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43984041
2,4-dichloro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5067546
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43946505
2,5-dichloro-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4066731
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 3453349
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3633646
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984663
2-phenoxy-N-(3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983436
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 4192621

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
The IUPAC name of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide (CID 4146166) is N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide.
What is the SMILES notation for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
The canonical SMILES for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide is C#CCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
The InChIKey is BGQHAPGWDQRZJF-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H15ClN2O2S/c1-2-14-26-19-13-12-16(24)15-21(19)29-23(26)25-22(27)18-10-6-7-11-20(18)28-17-8-4-3-5-9-17/h1,3-13,15H,14H2/b25-23-.
What are the key properties of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide has a molecular weight of 418.91 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide is sourced from PubChem (CID 4146166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).