3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide

C15H11N3O2S — CID 16880087

IUPAC3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(C)no2)sc2ccccc21
InChIInChI=1S/C15H11N3O2S/c1-3-8-18-11-6-4-5-7-13(11)21-15(18)16-14(19)12-9-10(2)17-20-12/h1,4-7,9H,8H2,2H3/b16-15-
InChIKeyLHYRVVJCPCNBKC-NXVVXOECSA-N
MW297.34 g/mol
LogP2.37
Rot. Bonds2

About 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide

3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide (PubChem CID 16880087) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
PubChem CID16880087
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(C)no2)sc2ccccc21
InChIInChI=1S/C15H11N3O2S/c1-3-8-18-11-6-4-5-7-13(11)21-15(18)16-14(19)12-9-10(2)17-20-12/h1,4-7,9H,8H2,2H3/b16-15-
InChIKeyLHYRVVJCPCNBKC-NXVVXOECSA-N
XLogP2.37
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.37
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

3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 16880091
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 16880094
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 16880136
ethyl 2-[2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16880059
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348
5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4146901
methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16880042
3-propan-2-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40700103
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4107585
3-phenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4656911
S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate
CID 4521570

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide (CID 16880087) is 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide is C#CCn1/c(=N/C(=O)c2cc(C)no2)sc2ccccc21.
What is the InChIKey of 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
The InChIKey is LHYRVVJCPCNBKC-NXVVXOECSA-N. The full InChI is InChI=1S/C15H11N3O2S/c1-3-8-18-11-6-4-5-7-13(11)21-15(18)16-14(19)12-9-10(2)17-20-12/h1,4-7,9H,8H2,2H3/b16-15-.
What are the key properties of 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide has a molecular weight of 297.34 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16880087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).