N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide

C20H17ClN2O3S — CID 40885790

IUPACN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C20H17ClN2O3S/c1-5-10-23-18-12(2)15(21)8-9-17(18)27-20(23)22-19(24)14-7-6-13(25-3)11-16(14)26-4/h1,6-9,11H,10H2,2-4H3/b22-20-
InChIKeyHZOVLIUPSAOOGW-XDOYNYLZSA-N
MW400.89 g/mol
LogP4.06
Rot. Bonds4

About N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide

N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide (PubChem CID 40885790) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
PubChem CID40885790
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC NameN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C20H17ClN2O3S/c1-5-10-23-18-12(2)15(21)8-9-17(18)27-20(23)22-19(24)14-7-6-13(25-3)11-16(14)26-4/h1,6-9,11H,10H2,2-4H3/b22-20-
InChIKeyHZOVLIUPSAOOGW-XDOYNYLZSA-N
XLogP4.06
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43946513
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16848932
5-chloro-N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 40885863
methyl 2-[5-chloro-2-(3-methoxynaphthalene-2-carbonyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205120
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7152833
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43944618
2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946180
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16849013
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 43946169
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7152811
4-chloro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3364118

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide?
The IUPAC name of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide (CID 40885790) is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide.
What is the SMILES notation for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide?
The canonical SMILES for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide is C#CCn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2ccc(Cl)c(C)c21.
What is the InChIKey of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide?
The InChIKey is HZOVLIUPSAOOGW-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-5-10-23-18-12(2)15(21)8-9-17(18)27-20(23)22-19(24)14-7-6-13(25-3)11-16(14)26-4/h1,6-9,11H,10H2,2-4H3/b22-20-.
What are the key properties of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide?
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide has a molecular weight of 400.89 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide is sourced from PubChem (CID 40885790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).