N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide

C24H21Cl2N3O5S2 — CID 121045370

IUPACN-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C24H21Cl2N3O5S2/c1-33-14-13-29-21-19(25)11-12-20(26)22(21)35-24(29)27-23(30)15-3-5-16(6-4-15)28-36(31,32)18-9-7-17(34-2)8-10-18/h3-12,28H,13-14H2,1-2H3/b27-24-
InChIKeyPTTIOKKDJRTGNT-PNHLSOANSA-N
MW566.49 g/mol
LogP5.21
Rot. Bonds8

About N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide

N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121045370) has the molecular formula C24H21Cl2N3O5S2 and a molecular weight of 566.49 g/mol. Its IUPAC name is N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
PubChem CID121045370
Molecular FormulaC24H21Cl2N3O5S2
Molecular Weight566.49 g/mol
Exact Mass565.03
IUPAC NameN-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C24H21Cl2N3O5S2/c1-33-14-13-29-21-19(25)11-12-20(26)22(21)35-24(29)27-23(30)15-3-5-16(6-4-15)28-36(31,32)18-9-7-17(34-2)8-10-18/h3-12,28H,13-14H2,1-2H3/b27-24-
InChIKeyPTTIOKKDJRTGNT-PNHLSOANSA-N
XLogP5.21
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-chlorophenyl)sulfonylamino]-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121044955
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045376
N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 121055405
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044109
4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043715
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045406
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045396
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045476
4-(benzenesulfonamido)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121043724
methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121043363
4-(benzenesulfonamido)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 121043702
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045397

Frequently Asked Questions

What is the IUPAC name of N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121045370) is N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide is COCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The InChIKey is PTTIOKKDJRTGNT-PNHLSOANSA-N. The full InChI is InChI=1S/C24H21Cl2N3O5S2/c1-33-14-13-29-21-19(25)11-12-20(26)22(21)35-24(29)27-23(30)15-3-5-16(6-4-15)28-36(31,32)18-9-7-17(34-2)8-10-18/h3-12,28H,13-14H2,1-2H3/b27-24-.
What are the key properties of N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 566.49 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121045370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).