3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide

C20H21ClN2O3S2 — CID 41048019

IUPAC3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H21ClN2O3S2/c1-4-23-17-11-13(2)14(3)12-18(17)27-20(23)22-19(24)9-10-28(25,26)16-7-5-15(21)6-8-16/h5-8,11-12H,4,9-10H2,1-3H3/b22-20-
InChIKeyUZUNLASLYDEHNZ-XDOYNYLZSA-N
MW436.99 g/mol
LogP4.28
Rot. Bonds5

About 3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide

3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 41048019) has the molecular formula C20H21ClN2O3S2 and a molecular weight of 436.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID41048019
Molecular FormulaC20H21ClN2O3S2
Molecular Weight436.99 g/mol
Exact Mass436.07
IUPAC Name3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H21ClN2O3S2/c1-4-23-17-11-13(2)14(3)12-18(17)27-20(23)22-19(24)9-10-28(25,26)16-7-5-15(21)6-8-16/h5-8,11-12H,4,9-10H2,1-3H3/b22-20-
InChIKeyUZUNLASLYDEHNZ-XDOYNYLZSA-N
XLogP4.28
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524950
3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40697651
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide
CID 41125901
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43979774
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
3-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102095
3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984334
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979228
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951686
3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951695

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide (CID 41048019) is 3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide is CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is UZUNLASLYDEHNZ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21ClN2O3S2/c1-4-23-17-11-13(2)14(3)12-18(17)27-20(23)22-19(24)9-10-28(25,26)16-7-5-15(21)6-8-16/h5-8,11-12H,4,9-10H2,1-3H3/b22-20-.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide?
3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 436.99 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 41048019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).