N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide

C27H18Cl2N2O2S — CID 17116628

IUPACN-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H18Cl2N2O2S/c28-19-14-21(27-30-23-11-4-5-12-24(23)34-27)25(22(29)15-19)31-26(32)18-9-6-10-20(13-18)33-16-17-7-2-1-3-8-17/h1-15H,16H2,(H,31,32)
InChIKeyQQFVVRJHMRJICY-UHFFFAOYSA-N
MW505.43 g/mol
LogP8.10
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide

N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide (PubChem CID 17116628) has the molecular formula C27H18Cl2N2O2S and a molecular weight of 505.43 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide
PubChem CID17116628
Molecular FormulaC27H18Cl2N2O2S
Molecular Weight505.43 g/mol
Exact Mass504.05
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H18Cl2N2O2S/c28-19-14-21(27-30-23-11-4-5-12-24(23)34-27)25(22(29)15-19)31-26(32)18-9-6-10-20(13-18)33-16-17-7-2-1-3-8-17/h1-15H,16H2,(H,31,32)
InChIKeyQQFVVRJHMRJICY-UHFFFAOYSA-N
XLogP8.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
CID 17110390
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide
CID 17104248
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylmethoxybenzamide
CID 4505668
N-(3,4-dichlorophenyl)-3-phenylmethoxybenzamide
CID 17148514
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17316107
N-(3-chloro-4-fluorophenyl)-3-phenylmethoxybenzamide
CID 1074686
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropoxy)benzamide
CID 4502426
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide
CID 2298598
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17116641
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-phenylmethoxybenzamide
CID 39380341
1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
CID 7240035
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2233664

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide (CID 17116628) is N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide is O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide?
The InChIKey is QQFVVRJHMRJICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N2O2S/c28-19-14-21(27-30-23-11-4-5-12-24(23)34-27)25(22(29)15-19)31-26(32)18-9-6-10-20(13-18)33-16-17-7-2-1-3-8-17/h1-15H,16H2,(H,31,32).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide?
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide has a molecular weight of 505.43 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 17116628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).