N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide

C16H10BrN3OS2 — CID 86263639

IUPACN-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide
SMILESCc1nc2c(ccc3nc(C(=O)Nc4cccc(Br)c4)sc32)s1
InChIInChI=1S/C16H10BrN3OS2/c1-8-18-13-12(22-8)6-5-11-14(13)23-16(20-11)15(21)19-10-4-2-3-9(17)7-10/h2-7H,1H3,(H,19,21)
InChIKeySKIPVXHVSLKKGX-UHFFFAOYSA-N
MW404.31 g/mol
LogP5.23
Rot. Bonds2

About N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide

N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide (PubChem CID 86263639) has the molecular formula C16H10BrN3OS2 and a molecular weight of 404.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide
PubChem CID86263639
Molecular FormulaC16H10BrN3OS2
Molecular Weight404.31 g/mol
Exact Mass402.94
IUPAC NameN-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide
SMILESCc1nc2c(ccc3nc(C(=O)Nc4cccc(Br)c4)sc32)s1
InChIInChI=1S/C16H10BrN3OS2/c1-8-18-13-12(22-8)6-5-11-14(13)23-16(20-11)15(21)19-10-4-2-3-9(17)7-10/h2-7H,1H3,(H,19,21)
InChIKeySKIPVXHVSLKKGX-UHFFFAOYSA-N
XLogP5.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.31
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 126196449
1-(3,5-dimethylphenyl)-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea
CID 121080529
3-bromo-N-(7-methyl-[1,3]thiazolo[5,4-g][1,3]benzoxazol-2-yl)benzamide
CID 118507162
5-amino-N-(3-bromophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80616226
N-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110862859
3-N,5-N-bis(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxamide
CID 56851222
N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyridine-3-carboxamide
CID 121082936
N-(3-bromophenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110862863
4-fluoro-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)benzamide
CID 3426312
2-N,5-N-bis(3-bromophenyl)thiophene-2,5-dicarboxamide
CID 23881595
3-bromo-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 1362516
2-amino-4-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 79703749

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide?
The IUPAC name of N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide (CID 86263639) is N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide is Cc1nc2c(ccc3nc(C(=O)Nc4cccc(Br)c4)sc32)s1.
What is the InChIKey of N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide?
The InChIKey is SKIPVXHVSLKKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3OS2/c1-8-18-13-12(22-8)6-5-11-14(13)23-16(20-11)15(21)19-10-4-2-3-9(17)7-10/h2-7H,1H3,(H,19,21).
What are the key properties of N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide?
N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide has a molecular weight of 404.31 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide is sourced from PubChem (CID 86263639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).