N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide

C23H24N2O3S — CID 4671047

IUPACN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(OCCCCC)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C23H24N2O3S/c1-4-6-7-15-28-18-10-8-17(9-11-18)22(26)24-23-25(14-5-2)20-13-12-19(27-3)16-21(20)29-23/h2,8-13,16H,4,6-7,14-15H2,1,3H3/b24-23-
InChIKeyHTDCROTXJRIXLL-VHXPQNKSSA-N
MW408.52 g/mol
LogP4.65
Rot. Bonds8

About N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide

N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide (PubChem CID 4671047) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
PubChem CID4671047
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC NameN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(OCCCCC)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C23H24N2O3S/c1-4-6-7-15-28-18-10-8-17(9-11-18)22(26)24-23-25(14-5-2)20-13-12-19(27-3)16-21(20)29-23/h2,8-13,16H,4,6-7,14-15H2,1,3H3/b24-23-
InChIKeyHTDCROTXJRIXLL-VHXPQNKSSA-N
XLogP4.65
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
4-chloro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3364118
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3633646
ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4146724
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 43946316
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 3288333
N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 43946319
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3553342
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3614888
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-butoxybenzamide
CID 3535416

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The IUPAC name of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide (CID 4671047) is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide.
What is the SMILES notation for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The canonical SMILES for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide is C#CCn1/c(=N/C(=O)c2ccc(OCCCCC)cc2)sc2cc(OC)ccc21.
What is the InChIKey of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The InChIKey is HTDCROTXJRIXLL-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-4-6-7-15-28-18-10-8-17(9-11-18)22(26)24-23-25(14-5-2)20-13-12-19(27-3)16-21(20)29-23/h2,8-13,16H,4,6-7,14-15H2,1,3H3/b24-23-.
What are the key properties of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide has a molecular weight of 408.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide is sourced from PubChem (CID 4671047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).