N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine

C24H21BrN2OS — CID 72703074

IUPACN-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine
SMILESBrc1ccc(COc2ccc(C(Nc3nc4ccccc4s3)C3CC3)cc2)cc1
InChIInChI=1S/C24H21BrN2OS/c25-19-11-5-16(6-12-19)15-28-20-13-9-18(10-14-20)23(17-7-8-17)27-24-26-21-3-1-2-4-22(21)29-24/h1-6,9-14,17,23H,7-8,15H2,(H,26,27)
InChIKeyQYFVWHAGKOTVHO-UHFFFAOYSA-N
MW465.42 g/mol
LogP7.20
Rot. Bonds7

About N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine

N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine (PubChem CID 72703074) has the molecular formula C24H21BrN2OS and a molecular weight of 465.42 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine
PubChem CID72703074
Molecular FormulaC24H21BrN2OS
Molecular Weight465.42 g/mol
Exact Mass464.06
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine
SMILESBrc1ccc(COc2ccc(C(Nc3nc4ccccc4s3)C3CC3)cc2)cc1
InChIInChI=1S/C24H21BrN2OS/c25-19-11-5-16(6-12-19)15-28-20-13-9-18(10-14-20)23(17-7-8-17)27-24-26-21-3-1-2-4-22(21)29-24/h1-6,9-14,17,23H,7-8,15H2,(H,26,27)
InChIKeyQYFVWHAGKOTVHO-UHFFFAOYSA-N
XLogP7.20
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 60658936
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300731
N-[1-(4-phenylmethoxyphenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 3249853
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile
CID 126196057
N-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118733020
(S)-cyclopropyl-(4-phenylmethoxyphenyl)methanamine
CID 171230786
(R)-cyclopropyl-(4-phenylmethoxyphenyl)methanamine
CID 171211184
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 23908196
N-methyl-6-phenylmethoxy-1,3-benzothiazol-2-amine
CID 82549612
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine (CID 72703074) is N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine is Brc1ccc(COc2ccc(C(Nc3nc4ccccc4s3)C3CC3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine?
The InChIKey is QYFVWHAGKOTVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2OS/c25-19-11-5-16(6-12-19)15-28-20-13-9-18(10-14-20)23(17-7-8-17)27-24-26-21-3-1-2-4-22(21)29-24/h1-6,9-14,17,23H,7-8,15H2,(H,26,27).
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine?
N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine has a molecular weight of 465.42 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 72703074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).