N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide

C23H19BrN2O3S — CID 26181557

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide
SMILESCCOc1c(Br)cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C23H19BrN2O3S/c1-3-29-21-16(24)12-14(13-19(21)28-2)22(27)25-17-9-5-4-8-15(17)23-26-18-10-6-7-11-20(18)30-23/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyVZGDNZHFMXADPA-UHFFFAOYSA-N
MW483.39 g/mol
LogP6.39
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide (PubChem CID 26181557) has the molecular formula C23H19BrN2O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide
PubChem CID26181557
Molecular FormulaC23H19BrN2O3S
Molecular Weight483.39 g/mol
Exact Mass482.03
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide
SMILESCCOc1c(Br)cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C23H19BrN2O3S/c1-3-29-21-16(24)12-14(13-19(21)28-2)22(27)25-17-9-5-4-8-15(17)23-26-18-10-6-7-11-20(18)30-23/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyVZGDNZHFMXADPA-UHFFFAOYSA-N
XLogP6.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide
CID 26181544
N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 38283893
N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide
CID 5168004
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4800118
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 2235201
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17116598
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 2263777

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide (CID 26181557) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide is CCOc1c(Br)cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide?
The InChIKey is VZGDNZHFMXADPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3S/c1-3-29-21-16(24)12-14(13-19(21)28-2)22(27)25-17-9-5-4-8-15(17)23-26-18-10-6-7-11-20(18)30-23/h4-13H,3H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide has a molecular weight of 483.39 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide is sourced from PubChem (CID 26181557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).