methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate

C21H22N2O4S — CID 3629041

IUPACmethyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2C)c1
InChIInChI=1S/C21H22N2O4S/c1-4-5-11-27-16-8-6-7-14(12-16)19(24)22-21-23(2)17-10-9-15(20(25)26-3)13-18(17)28-21/h6-10,12-13H,4-5,11H2,1-3H3/b22-21-
InChIKeyZGNPAPBTCWCMFB-DQRAZIAOSA-N
MW398.48 g/mol
LogP3.95
Rot. Bonds6

About methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate

methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3629041) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID3629041
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2C)c1
InChIInChI=1S/C21H22N2O4S/c1-4-5-11-27-16-8-6-7-14(12-16)19(24)22-21-23(2)17-10-9-15(20(25)26-3)13-18(17)28-21/h6-10,12-13H,4-5,11H2,1-3H3/b22-21-
InChIKeyZGNPAPBTCWCMFB-DQRAZIAOSA-N
XLogP3.95
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5073015
3-butoxy-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3711055
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 5051037
3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984384
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
3-butoxy-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3657342
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822
methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4112256
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3572098
3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4170851

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 3629041) is methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate is CCCCOc1cccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2C)c1.
What is the InChIKey of methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZGNPAPBTCWCMFB-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-5-11-27-16-8-6-7-14(12-16)19(24)22-21-23(2)17-10-9-15(20(25)26-3)13-18(17)28-21/h6-10,12-13H,4-5,11H2,1-3H3/b22-21-.
What are the key properties of methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3629041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).