N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide

C22H22N2O5S2 — CID 41148246

IUPACN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H22N2O5S2/c1-6-10-24-17-12-18(28-4)19(29-5)13-20(17)30-22(24)23-21(25)15-8-7-9-16(11-15)31(26,27)14(2)3/h1,7-9,11-14H,10H2,2-5H3/b23-22-
InChIKeyGZYOBKXIOSVTSI-FCQUAONHSA-N
MW458.56 g/mol
LogP3.28
Rot. Bonds6

About N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide (PubChem CID 41148246) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide
PubChem CID41148246
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC NameN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H22N2O5S2/c1-6-10-24-17-12-18(28-4)19(29-5)13-20(17)30-22(24)23-21(25)15-8-7-9-16(11-15)31(26,27)14(2)3/h1,7-9,11-14H,10H2,2-5H3/b23-22-
InChIKeyGZYOBKXIOSVTSI-FCQUAONHSA-N
XLogP3.28
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149037
3-propan-2-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40700103
3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694717
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042619
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 40951507
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18572807
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7244578
methyl 2-[(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43945502
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylsulfonylbenzamide
CID 40952132
ethyl 2-[5,6-dimethyl-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148323
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 40700113
methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005130

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide (CID 41148246) is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide is C#CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide?
The InChIKey is GZYOBKXIOSVTSI-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-6-10-24-17-12-18(28-4)19(29-5)13-20(17)30-22(24)23-21(25)15-8-7-9-16(11-15)31(26,27)14(2)3/h1,7-9,11-14H,10H2,2-5H3/b23-22-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide?
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 41148246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).