4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide

C20H22N2O4S2 — CID 5252740

IUPAC4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1
InChIInChI=1S/C20H22N2O4S2/c1-4-5-12-26-15-8-6-14(7-9-15)19(23)21-20-22(2)17-11-10-16(28(3,24)25)13-18(17)27-20/h6-11,13H,4-5,12H2,1-3H3/b21-20-
InChIKeyDNIHWPNVFDYBPY-MRCUWXFGSA-N
MW418.54 g/mol
LogP3.56
Rot. Bonds6

About 4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide

4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5252740) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID5252740
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1
InChIInChI=1S/C20H22N2O4S2/c1-4-5-12-26-15-8-6-14(7-9-15)19(23)21-20-22(2)17-11-10-16(28(3,24)25)13-18(17)27-20/h6-11,13H,4-5,12H2,1-3H3/b21-20-
InChIKeyDNIHWPNVFDYBPY-MRCUWXFGSA-N
XLogP3.56
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.56
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

N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4119286
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 5235836
4-butoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850641
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
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 3279559
3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985096
methyl 2-(4-ethylsulfonylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 41005226
4-ethoxy-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235714

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide (CID 5252740) is 4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide is CCCCOc1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1.
What is the InChIKey of 4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is DNIHWPNVFDYBPY-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-4-5-12-26-15-8-6-14(7-9-15)19(23)21-20-22(2)17-11-10-16(28(3,24)25)13-18(17)27-20/h6-11,13H,4-5,12H2,1-3H3/b21-20-.
What are the key properties of 4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide?
4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 418.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5252740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).