N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide

C25H21Br2N3O3S — CID 155809959

IUPACN-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(Cn2c(Br)c3c(c2Br)-c2nc(NC(=O)c4ccc(OC)cc4)sc2CC3)cc1
InChIInChI=1S/C25H21Br2N3O3S/c1-32-16-7-3-14(4-8-16)13-30-22(26)18-11-12-19-21(20(18)23(30)27)28-25(34-19)29-24(31)15-5-9-17(33-2)10-6-15/h3-10H,11-13H2,1-2H3,(H,28,29,31)
InChIKeyBCAMGLHBBGUZKN-UHFFFAOYSA-N
MW603.34 g/mol
LogP6.55
Rot. Bonds6

About N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide

N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide (PubChem CID 155809959) has the molecular formula C25H21Br2N3O3S and a molecular weight of 603.34 g/mol. Its IUPAC name is N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide
PubChem CID155809959
Molecular FormulaC25H21Br2N3O3S
Molecular Weight603.34 g/mol
Exact Mass600.97
IUPAC NameN-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(Cn2c(Br)c3c(c2Br)-c2nc(NC(=O)c4ccc(OC)cc4)sc2CC3)cc1
InChIInChI=1S/C25H21Br2N3O3S/c1-32-16-7-3-14(4-8-16)13-30-22(26)18-11-12-19-21(20(18)23(30)27)28-25(34-19)29-24(31)15-5-9-17(33-2)10-6-15/h3-10H,11-13H2,1-2H3,(H,28,29,31)
InChIKeyBCAMGLHBBGUZKN-UHFFFAOYSA-N
XLogP6.55
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.34
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 4103019
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945568
4-chloro-N-(7-methoxy-8-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 126058168
N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945657
4-tert-butyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 1315978
(4S)-2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 41007228
2-[(4-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947852
4-methoxy-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 1207301
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 7916056
N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 2810041
4-methoxy-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3732616

Frequently Asked Questions

What is the IUPAC name of N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide (CID 155809959) is N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide is COc1ccc(Cn2c(Br)c3c(c2Br)-c2nc(NC(=O)c4ccc(OC)cc4)sc2CC3)cc1.
What is the InChIKey of N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
The InChIKey is BCAMGLHBBGUZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br2N3O3S/c1-32-16-7-3-14(4-8-16)13-30-22(26)18-11-12-19-21(20(18)23(30)27)28-25(34-19)29-24(31)15-5-9-17(33-2)10-6-15/h3-10H,11-13H2,1-2H3,(H,28,29,31).
What are the key properties of N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide has a molecular weight of 603.34 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,8-dibromo-7-[(4-methoxyphenyl)methyl]-4,5-dihydropyrrolo[3,4-e][1,3]benzothiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 155809959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).