N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide

C21H22BrN3O4S2 — CID 43984733

IUPACN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C21H22BrN3O4S2/c1-2-9-25-18-8-5-16(22)14-19(18)30-21(25)23-20(26)15-3-6-17(7-4-15)31(27,28)24-10-12-29-13-11-24/h3-8,14H,2,9-13H2,1H3/b23-21-
InChIKeyUWDLHIDFAOTROS-LNVKXUELSA-N
MW524.46 g/mol
LogP3.64
Rot. Bonds5

About N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide

N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 43984733) has the molecular formula C21H22BrN3O4S2 and a molecular weight of 524.46 g/mol. Its IUPAC name is N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
PubChem CID43984733
Molecular FormulaC21H22BrN3O4S2
Molecular Weight524.46 g/mol
Exact Mass523.02
IUPAC NameN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C21H22BrN3O4S2/c1-2-9-25-18-8-5-16(22)14-19(18)30-21(25)23-20(26)15-3-6-17(7-4-15)31(27,28)24-10-12-29-13-11-24/h3-8,14H,2,9-13H2,1H3/b23-21-
InChIKeyUWDLHIDFAOTROS-LNVKXUELSA-N
XLogP3.64
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 43984732
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2152586
4-bromo-N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984720
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 4257717
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 43984735
4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985100
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43983586
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-ylsulfonylbenzamide
CID 4163440
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41048061
4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136157
ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2152619
4-piperidin-1-ylsulfonyl-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136065

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide (CID 43984733) is N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is UWDLHIDFAOTROS-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22BrN3O4S2/c1-2-9-25-18-8-5-16(22)14-19(18)30-21(25)23-20(26)15-3-6-17(7-4-15)31(27,28)24-10-12-29-13-11-24/h3-8,14H,2,9-13H2,1H3/b23-21-.
What are the key properties of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 524.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 43984733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).