N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

C17H17N3O3S3 — CID 78499848

IUPACN-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H17N3O3S3/c1-2-9-20-14-7-6-13(26(18,22)23)11-15(14)25-17(20)19-16(21)8-5-12-4-3-10-24-12/h3-8,10-11H,2,9H2,1H3,(H2,18,22,23)/b8-5?,19-17-
InChIKeyHXNBCJDUFZINJS-MBVJQAIJSA-N
MW407.54 g/mol
LogP2.96
Rot. Bonds5

About N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 78499848) has the molecular formula C17H17N3O3S3 and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID78499848
Molecular FormulaC17H17N3O3S3
Molecular Weight407.54 g/mol
Exact Mass407.04
IUPAC NameN-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H17N3O3S3/c1-2-9-20-14-7-6-13(26(18,22)23)11-15(14)25-17(20)19-16(21)8-5-12-4-3-10-24-12/h3-8,10-11H,2,9H2,1H3,(H2,18,22,23)/b8-5?,19-17-
InChIKeyHXNBCJDUFZINJS-MBVJQAIJSA-N
XLogP2.96
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 3598019
3-(2-chlorophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909076
3-(3-nitrophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909068
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540796
(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40697371
N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 74732289
(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40996770
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
2,6-difluoro-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7540877
N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5098572
(E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 41124625
N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 71962566

Frequently Asked Questions

What is the IUPAC name of N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 78499848) is N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is CCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is HXNBCJDUFZINJS-MBVJQAIJSA-N. The full InChI is InChI=1S/C17H17N3O3S3/c1-2-9-20-14-7-6-13(26(18,22)23)11-15(14)25-17(20)19-16(21)8-5-12-4-3-10-24-12/h3-8,10-11H,2,9H2,1H3,(H2,18,22,23)/b8-5?,19-17-.
What are the key properties of N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 407.54 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 78499848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).