N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide

C19H16N2O2S — CID 2151261

IUPACN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(C)c2)sc2cccc(OC)c21
InChIInChI=1S/C19H16N2O2S/c1-4-11-21-17-15(23-3)9-6-10-16(17)24-19(21)20-18(22)14-8-5-7-13(2)12-14/h1,5-10,12H,11H2,2-3H3/b20-19-
InChIKeyMFBONNBNAKLECR-VXPUYCOJSA-N
MW336.42 g/mol
LogP3.39
Rot. Bonds3

About N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide

N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide (PubChem CID 2151261) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
PubChem CID2151261
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC NameN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(C)c2)sc2cccc(OC)c21
InChIInChI=1S/C19H16N2O2S/c1-4-11-21-17-15(23-3)9-6-10-16(17)24-19(21)20-18(22)14-8-5-7-13(2)12-14/h1,5-10,12H,11H2,2-3H3/b20-19-
InChIKeyMFBONNBNAKLECR-VXPUYCOJSA-N
XLogP3.39
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 40886103
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151391
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
3-methoxy-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151285
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885767
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 2151406
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886135
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7161781
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 2151420
3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694717

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide?
The IUPAC name of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide (CID 2151261) is N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide.
What is the SMILES notation for N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide?
The canonical SMILES for N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide is C#CCn1/c(=N/C(=O)c2cccc(C)c2)sc2cccc(OC)c21.
What is the InChIKey of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide?
The InChIKey is MFBONNBNAKLECR-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-4-11-21-17-15(23-3)9-6-10-16(17)24-19(21)20-18(22)14-8-5-7-13(2)12-14/h1,5-10,12H,11H2,2-3H3/b20-19-.
What are the key properties of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide?
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide has a molecular weight of 336.42 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide is sourced from PubChem (CID 2151261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).