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

C22H16N2O2S — CID 40886103

IUPACN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2cccc(OC)c21
InChIInChI=1S/C22H16N2O2S/c1-3-13-24-20-18(26-2)9-6-10-19(20)27-22(24)23-21(25)17-12-11-15-7-4-5-8-16(15)14-17/h1,4-12,14H,13H2,2H3/b23-22-
InChIKeyNUTIFFKWKXQMBA-FCQUAONHSA-N
MW372.45 g/mol
LogP4.24
Rot. Bonds3

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

N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide (PubChem CID 40886103) has the molecular formula C22H16N2O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
PubChem CID40886103
Molecular FormulaC22H16N2O2S
Molecular Weight372.45 g/mol
Exact Mass372.09
IUPAC NameN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2cccc(OC)c21
InChIInChI=1S/C22H16N2O2S/c1-3-13-24-20-18(26-2)9-6-10-19(20)27-22(24)23-21(25)17-12-11-15-7-4-5-8-16(15)14-17/h1,4-12,14H,13H2,2H3/b23-22-
InChIKeyNUTIFFKWKXQMBA-FCQUAONHSA-N
XLogP4.24
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.24
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)-3-methylbenzamide
CID 2151261
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 41203229
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151391
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
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
3-methoxy-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151285
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7161781
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 40886017
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946236
3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885767
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885917

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide?
The IUPAC name of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide (CID 40886103) is N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide.
What is the SMILES notation for N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide?
The canonical SMILES for N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2cccc(OC)c21.
What is the InChIKey of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide?
The InChIKey is NUTIFFKWKXQMBA-FCQUAONHSA-N. The full InChI is InChI=1S/C22H16N2O2S/c1-3-13-24-20-18(26-2)9-6-10-19(20)27-22(24)23-21(25)17-12-11-15-7-4-5-8-16(15)14-17/h1,4-12,14H,13H2,2H3/b23-22-.
What are the key properties of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide?
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 4.24, 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)naphthalene-2-carboxamide is sourced from PubChem (CID 40886103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).