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

C16H18N2O2S — CID 2151420

IUPACN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide
SMILESC#CCn1/c(=N/C(=O)CCCC)sc2cccc(OC)c21
InChIInChI=1S/C16H18N2O2S/c1-4-6-10-14(19)17-16-18(11-5-2)15-12(20-3)8-7-9-13(15)21-16/h2,7-9H,4,6,10-11H2,1,3H3/b17-16-
InChIKeyBCTQGXCICIXLSG-MSUUIHNZSA-N
MW302.40 g/mol
LogP2.96
Rot. Bonds5

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

N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide (PubChem CID 2151420) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide.

Molecular Properties

Compound NameN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide
PubChem CID2151420
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide
SMILESC#CCn1/c(=N/C(=O)CCCC)sc2cccc(OC)c21
InChIInChI=1S/C16H18N2O2S/c1-4-6-10-14(19)17-16-18(11-5-2)15-12(20-3)8-7-9-13(15)21-16/h2,7-9H,4,6,10-11H2,1,3H3/b17-16-
InChIKeyBCTQGXCICIXLSG-MSUUIHNZSA-N
XLogP2.96
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.96
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)butanamide
CID 7161781
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 2151421
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 2151406
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886135
4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 18560817
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 7152857
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 40886103
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43946505
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151391
3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885767
methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 4619256

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide?
The IUPAC name of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide (CID 2151420) is N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide.
What is the SMILES notation for N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide?
The canonical SMILES for N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide is C#CCn1/c(=N/C(=O)CCCC)sc2cccc(OC)c21.
What is the InChIKey of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide?
The InChIKey is BCTQGXCICIXLSG-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-6-10-14(19)17-16-18(11-5-2)15-12(20-3)8-7-9-13(15)21-16/h2,7-9H,4,6,10-11H2,1,3H3/b17-16-.
What are the key properties of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide?
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide has a molecular weight of 302.40 g/mol, XLogP of 2.96, 5 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)pentanamide is sourced from PubChem (CID 2151420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).