N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide

C23H19ClN2O2S — CID 43944618

IUPACN-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C23H19ClN2O2S/c1-4-11-26-21-14(2)18(24)9-10-20(21)29-23(26)25-22(27)17-12-15-7-5-6-8-16(15)13-19(17)28-3/h4-10,12-13H,1,11H2,2-3H3/b25-23-
InChIKeyMEZNLVJPBCKFGI-BZZOAKBMSA-N
MW422.94 g/mol
LogP5.75
Rot. Bonds4

About N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide

N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide (PubChem CID 43944618) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
PubChem CID43944618
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC NameN-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C23H19ClN2O2S/c1-4-11-26-21-14(2)18(24)9-10-20(21)29-23(26)25-22(27)17-12-15-7-5-6-8-16(15)13-19(17)28-3/h4-10,12-13H,1,11H2,2-3H3/b25-23-
InChIKeyMEZNLVJPBCKFGI-BZZOAKBMSA-N
XLogP5.75
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43944608
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 4121901
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43946513
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
CID 43944491
3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943712
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 43944046
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
CID 40885790
N-(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43944611
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41016439
2-iodo-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944458
2,5-dichloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4983260

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide (CID 43944618) is N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide is C=CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2ccc(Cl)c(C)c21.
What is the InChIKey of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?
The InChIKey is MEZNLVJPBCKFGI-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-4-11-26-21-14(2)18(24)9-10-20(21)29-23(26)25-22(27)17-12-15-7-5-6-8-16(15)13-19(17)28-3/h4-10,12-13H,1,11H2,2-3H3/b25-23-.
What are the key properties of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide has a molecular weight of 422.94 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 43944618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).