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

C20H18N2O3S2 — CID 40694942

IUPACN-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C20H18N2O3S2/c1-5-11-22-17-15(24-2)9-10-16(25-3)18(17)27-20(22)21-19(23)13-7-6-8-14(12-13)26-4/h1,6-10,12H,11H2,2-4H3/b21-20-
InChIKeyONKIBRDEIPTVNI-MRCUWXFGSA-N
MW398.51 g/mol
LogP3.82
Rot. Bonds5

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

N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide (PubChem CID 40694942) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
PubChem CID40694942
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC NameN-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C20H18N2O3S2/c1-5-11-22-17-15(24-2)9-10-16(25-3)18(17)27-20(22)21-19(23)13-7-6-8-14(12-13)26-4/h1,6-10,12H,11H2,2-4H3/b21-20-
InChIKeyONKIBRDEIPTVNI-MRCUWXFGSA-N
XLogP3.82
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694939
methyl 2-[4,7-dimethoxy-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951869
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41005071
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide
CID 41127031
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 40886103
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40951945
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40509807
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694980
3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852020
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-methylsulfanylbenzamide?
The IUPAC name of N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide (CID 40694942) is N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide.
What is the SMILES notation for N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide?
The canonical SMILES for N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide is C#CCn1/c(=N/C(=O)c2cccc(SC)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-methylsulfanylbenzamide?
The InChIKey is ONKIBRDEIPTVNI-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-5-11-22-17-15(24-2)9-10-16(25-3)18(17)27-20(22)21-19(23)13-7-6-8-14(12-13)26-4/h1,6-10,12H,11H2,2-4H3/b21-20-.
What are the key properties of N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide?
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide has a molecular weight of 398.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylsulfanylbenzamide is sourced from PubChem (CID 40694942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).