4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

C20H19ClN2O3S2 — CID 25407737

IUPAC4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2ccccc21
InChIInChI=1S/C20H19ClN2O3S2/c1-2-13-23-17-6-3-4-7-18(17)27-20(23)22-19(24)8-5-14-28(25,26)16-11-9-15(21)10-12-16/h2-4,6-7,9-12H,1,5,8,13-14H2/b22-20-
InChIKeyMQRAMABDMDRAQC-XDOYNYLZSA-N
MW434.97 g/mol
LogP4.22
Rot. Bonds7

About 4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 25407737) has the molecular formula C20H19ClN2O3S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID25407737
Molecular FormulaC20H19ClN2O3S2
Molecular Weight434.97 g/mol
Exact Mass434.05
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2ccccc21
InChIInChI=1S/C20H19ClN2O3S2/c1-2-13-23-17-6-3-4-7-18(17)27-20(23)22-19(24)8-5-14-28(25,26)16-11-9-15(21)10-12-16/h2-4,6-7,9-12H,1,5,8,13-14H2/b22-20-
InChIKeyMQRAMABDMDRAQC-XDOYNYLZSA-N
XLogP4.22
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 40699842
4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087169
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087273
4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
CID 25407015
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087270
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087397
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
4-ethylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553235
4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide
CID 25407615
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 41087239
4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 41087309
4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25407415

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (CID 25407737) is 4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is C=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2ccccc21.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is MQRAMABDMDRAQC-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O3S2/c1-2-13-23-17-6-3-4-7-18(17)27-20(23)22-19(24)8-5-14-28(25,26)16-11-9-15(21)10-12-16/h2-4,6-7,9-12H,1,5,8,13-14H2/b22-20-.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 434.97 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 25407737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).