N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide

C21H24N2O2S — CID 3267822

IUPACN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2C)cc1
InChIInChI=1S/C21H24N2O2S/c1-4-5-6-13-25-17-10-8-16(9-11-17)20(24)22-21-23(3)18-12-7-15(2)14-19(18)26-21/h7-12,14H,4-6,13H2,1-3H3/b22-21-
InChIKeySTSIRKIKFANHGQ-DQRAZIAOSA-N
MW368.50 g/mol
LogP4.86
Rot. Bonds6

About N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide

N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide (PubChem CID 3267822) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
PubChem CID3267822
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2C)cc1
InChIInChI=1S/C21H24N2O2S/c1-4-5-6-13-25-17-10-8-16(9-11-17)20(24)22-21-23(3)18-12-7-15(2)14-19(18)26-21/h7-12,14H,4-6,13H2,1-3H3/b22-21-
InChIKeySTSIRKIKFANHGQ-DQRAZIAOSA-N
XLogP4.86
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4119286
4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5252740
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 5051037
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3392087
methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5073015
4-methoxy-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983958
ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680478
methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3629041
3-butoxy-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3711055
4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5189278

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The IUPAC name of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide (CID 3267822) is N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide.
What is the SMILES notation for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The canonical SMILES for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2C)cc1.
What is the InChIKey of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The InChIKey is STSIRKIKFANHGQ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-4-5-6-13-25-17-10-8-16(9-11-17)20(24)22-21-23(3)18-12-7-15(2)14-19(18)26-21/h7-12,14H,4-6,13H2,1-3H3/b22-21-.
What are the key properties of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide has a molecular weight of 368.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide is sourced from PubChem (CID 3267822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).