[3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone

C25H18BrN3O2S2 — CID 2342787

IUPAC[3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone
SMILESCOc1cccc(Nc2sc(C(=O)c3ccccc3Br)c(N)c2-c2nc3ccccc3s2)c1
InChIInChI=1S/C25H18BrN3O2S2/c1-31-15-8-6-7-14(13-15)28-24-20(25-29-18-11-4-5-12-19(18)32-25)21(27)23(33-24)22(30)16-9-2-3-10-17(16)26/h2-13,28H,27H2,1H3
InChIKeyAMEGBBBMBSCOGL-UHFFFAOYSA-N
MW536.48 g/mol
LogP7.35
Rot. Bonds6

About [3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone

[3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone (PubChem CID 2342787) has the molecular formula C25H18BrN3O2S2 and a molecular weight of 536.48 g/mol. Its IUPAC name is [3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone
PubChem CID2342787
Molecular FormulaC25H18BrN3O2S2
Molecular Weight536.48 g/mol
Exact Mass535.00
IUPAC Name[3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone
SMILESCOc1cccc(Nc2sc(C(=O)c3ccccc3Br)c(N)c2-c2nc3ccccc3s2)c1
InChIInChI=1S/C25H18BrN3O2S2/c1-31-15-8-6-7-14(13-15)28-24-20(25-29-18-11-4-5-12-19(18)32-25)21(27)23(33-24)22(30)16-9-2-3-10-17(16)26/h2-13,28H,27H2,1H3
InChIKeyAMEGBBBMBSCOGL-UHFFFAOYSA-N
XLogP7.35
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide
CID 2353166
[3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone
CID 155816907
[3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 2342779
2-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 7693813
2-(2-bromo-6-methoxyphenyl)-1,3-benzothiazole
CID 132514015
3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide
CID 2387338
[4-amino-2-(3-methoxyanilino)-1,3-thiazol-5-yl]-(2-fluorophenyl)methanone
CID 50761488
methyl 4-(1,3-benzothiazol-2-yl)-5-[(2-bromobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108761638
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 46350845
(2-bromo-5-methoxyphenyl)-(2-bromophenyl)methanone
CID 138970439
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide
CID 4508519

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone?
The IUPAC name of [3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone (CID 2342787) is [3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone.
What is the SMILES notation for [3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone?
The canonical SMILES for [3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone is COc1cccc(Nc2sc(C(=O)c3ccccc3Br)c(N)c2-c2nc3ccccc3s2)c1.
What is the InChIKey of [3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone?
The InChIKey is AMEGBBBMBSCOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O2S2/c1-31-15-8-6-7-14(13-15)28-24-20(25-29-18-11-4-5-12-19(18)32-25)21(27)23(33-24)22(30)16-9-2-3-10-17(16)26/h2-13,28H,27H2,1H3.
What are the key properties of [3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone?
[3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone has a molecular weight of 536.48 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone is sourced from PubChem (CID 2342787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).