2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide

C18H17BrN2O3S2 — CID 42523773

IUPAC2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cccc(Br)c21
InChIInChI=1S/C18H17BrN2O3S2/c1-2-21-17-14(19)9-6-10-15(17)25-18(21)20-16(22)12-26(23,24)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3/b20-18-
InChIKeyPDJDIHQGEVEXKZ-ZZEZOPTASA-N
MW453.38 g/mol
LogP3.53
Rot. Bonds5

About 2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide

2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 42523773) has the molecular formula C18H17BrN2O3S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID42523773
Molecular FormulaC18H17BrN2O3S2
Molecular Weight453.38 g/mol
Exact Mass451.99
IUPAC Name2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cccc(Br)c21
InChIInChI=1S/C18H17BrN2O3S2/c1-2-21-17-14(19)9-6-10-15(17)25-18(21)20-16(22)12-26(23,24)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3/b20-18-
InChIKeyPDJDIHQGEVEXKZ-ZZEZOPTASA-N
XLogP3.53
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523791
4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043813
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 7154096
2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
CID 42523730
methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523738
methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 42523740
2-benzylsulfanyl-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523430
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953973
3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153853
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042586
ethyl 2-[2-(2-benzylsulfonylacetyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 42523778
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 42388032

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide (CID 42523773) is 2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide is CCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cccc(Br)c21.
What is the InChIKey of 2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is PDJDIHQGEVEXKZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17BrN2O3S2/c1-2-21-17-14(19)9-6-10-15(17)25-18(21)20-16(22)12-26(23,24)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3/b20-18-.
What are the key properties of 2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide?
2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 453.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 42523773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).