2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide

C18H17BrN2O3S — CID 41092042

IUPAC2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C18H17BrN2O3S/c1-4-21-13-9-14(23-2)15(24-3)10-16(13)25-18(21)20-17(22)11-7-5-6-8-12(11)19/h5-10H,4H2,1-3H3/b20-18-
InChIKeyVFDLQNWHIARDJU-ZZEZOPTASA-N
MW421.32 g/mol
LogP4.24
Rot. Bonds4

About 2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide

2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41092042) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID41092042
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C18H17BrN2O3S/c1-4-21-13-9-14(23-2)15(24-3)10-16(13)25-18(21)20-17(22)11-7-5-6-8-12(11)19/h5-10H,4H2,1-3H3/b20-18-
InChIKeyVFDLQNWHIARDJU-ZZEZOPTASA-N
XLogP4.24
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047904
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 40951488
5-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 41092228
2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 42387985
2-chloro-N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41134027
4-benzyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 43979330
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 43979320
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 3453349
methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 43979558
methyl 2-[(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43945502
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975
methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508978

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide (CID 41092042) is 2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(OC)c(OC)cc21.
What is the InChIKey of 2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is VFDLQNWHIARDJU-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-4-21-13-9-14(23-2)15(24-3)10-16(13)25-18(21)20-17(22)11-7-5-6-8-12(11)19/h5-10H,4H2,1-3H3/b20-18-.
What are the key properties of 2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?
2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 421.32 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41092042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).