N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide

C21H20N2O5S2 — CID 41005071

IUPACN-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C21H20N2O5S2/c1-5-12-23-18-16(27-3)10-11-17(28-4)19(18)29-21(23)22-20(24)14-8-7-9-15(13-14)30(25,26)6-2/h1,7-11,13H,6,12H2,2-4H3/b22-21-
InChIKeyVSNDRVZQOCZOLX-DQRAZIAOSA-N
MW444.53 g/mol
LogP2.89
Rot. Bonds6

About N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide

N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide (PubChem CID 41005071) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
PubChem CID41005071
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC NameN-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C21H20N2O5S2/c1-5-12-23-18-16(27-3)10-11-17(28-4)19(18)29-21(23)22-20(24)14-8-7-9-15(13-14)30(25,26)6-2/h1,7-11,13H,6,12H2,2-4H3/b22-21-
InChIKeyVSNDRVZQOCZOLX-DQRAZIAOSA-N
XLogP2.89
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.89
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-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41005068
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide
CID 42524492
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694942
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16822968
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005229
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide
CID 41148246
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694939
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 40886103
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005130
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 43946043

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide?
The IUPAC name of N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide (CID 41005071) is N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide.
What is the SMILES notation for N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide?
The canonical SMILES for N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide is C#CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide?
The InChIKey is VSNDRVZQOCZOLX-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-5-12-23-18-16(27-3)10-11-17(28-4)19(18)29-21(23)22-20(24)14-8-7-9-15(13-14)30(25,26)6-2/h1,7-11,13H,6,12H2,2-4H3/b22-21-.
What are the key properties of N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide?
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide has a molecular weight of 444.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide is sourced from PubChem (CID 41005071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).