N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide

C28H23N3OS — CID 43944033

IUPACN-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(C)cc(C)c21
InChIInChI=1S/C28H23N3OS/c1-4-14-31-26-19(3)15-18(2)16-25(26)33-28(31)30-27(32)22-17-24(20-10-6-5-7-11-20)29-23-13-9-8-12-21(22)23/h4-13,15-17H,1,14H2,2-3H3/b30-28-
InChIKeyVIPCFPMTZITEFE-HYOGKJQXSA-N
MW449.58 g/mol
LogP6.46
Rot. Bonds4

About N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide

N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide (PubChem CID 43944033) has the molecular formula C28H23N3OS and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
PubChem CID43944033
Molecular FormulaC28H23N3OS
Molecular Weight449.58 g/mol
Exact Mass449.16
IUPAC NameN-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(C)cc(C)c21
InChIInChI=1S/C28H23N3OS/c1-4-14-31-26-19(3)15-18(2)16-25(26)33-28(31)30-27(32)22-17-24(20-10-6-5-7-11-20)29-23-13-9-8-12-21(22)23/h4-13,15-17H,1,14H2,2-3H3/b30-28-
InChIKeyVIPCFPMTZITEFE-HYOGKJQXSA-N
XLogP6.46
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 56.46
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

N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 3342650
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 43944030
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 5055210
2-phenyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide
CID 43978664
2,5-dichloro-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943974
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide
CID 43938713
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide
CID 3284692
N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenylbenzamide
CID 43943680
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4189450
methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4070637
methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5222238
ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5056243

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide (CID 43944033) is N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide is C=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(C)cc(C)c21.
What is the InChIKey of N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?
The InChIKey is VIPCFPMTZITEFE-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H23N3OS/c1-4-14-31-26-19(3)15-18(2)16-25(26)33-28(31)30-27(32)22-17-24(20-10-6-5-7-11-20)29-23-13-9-8-12-21(22)23/h4-13,15-17H,1,14H2,2-3H3/b30-28-.
What are the key properties of N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?
N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 43944033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).