2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C17H19BrN2O4S — CID 1179187

IUPAC2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nc3c(s2)CCCC3)c(Br)c(OC)c1OC
InChIInChI=1S/C17H19BrN2O4S/c1-22-11-8-9(13(18)15(24-3)14(11)23-2)16(21)20-17-19-10-6-4-5-7-12(10)25-17/h8H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyAQFSWJOUDCOFNH-UHFFFAOYSA-N
MW427.32 g/mol
LogP4.06
Rot. Bonds5

About 2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 1179187) has the molecular formula C17H19BrN2O4S and a molecular weight of 427.32 g/mol. Its IUPAC name is 2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID1179187
Molecular FormulaC17H19BrN2O4S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Name2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nc3c(s2)CCCC3)c(Br)c(OC)c1OC
InChIInChI=1S/C17H19BrN2O4S/c1-22-11-8-9(13(18)15(24-3)14(11)23-2)16(21)20-17-19-10-6-4-5-7-12(10)25-17/h8H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyAQFSWJOUDCOFNH-UHFFFAOYSA-N
XLogP4.06
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
4-amino-5-chloro-2-methoxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 119700477
2-bromo-5-methoxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25466331
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 38493209
3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4069905
2-hydroxy-5-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 60709611
2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25476125
2-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 19211321
2-bromo-3,4,5-trimethoxy-N-(1,3-thiazol-2-yl)benzamide
CID 1120126
4-bromo-2-hydroxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 63526621
4,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-2-carboxamide
CID 146080268
3-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-methoxy-4-propan-2-yloxybenzamide
CID 26723389

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 1179187) is 2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nc3c(s2)CCCC3)c(Br)c(OC)c1OC.
What is the InChIKey of 2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is AQFSWJOUDCOFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4S/c1-22-11-8-9(13(18)15(24-3)14(11)23-2)16(21)20-17-19-10-6-4-5-7-12(10)25-17/h8H,4-7H2,1-3H3,(H,19,20,21).
What are the key properties of 2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 427.32 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 1179187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).