3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide

C18H16Cl2N2O3S2 — CID 42523835

IUPAC3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C18H16Cl2N2O3S2/c1-22-16-13(19)7-8-14(20)17(16)26-18(22)21-15(23)9-10-27(24,25)11-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/b21-18-
InChIKeyXQTWFDTXGNXOTC-UZYVYHOESA-N
MW443.38 g/mol
LogP3.98
Rot. Bonds5

About 3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide

3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 42523835) has the molecular formula C18H16Cl2N2O3S2 and a molecular weight of 443.38 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID42523835
Molecular FormulaC18H16Cl2N2O3S2
Molecular Weight443.38 g/mol
Exact Mass442.00
IUPAC Name3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C18H16Cl2N2O3S2/c1-22-16-13(19)7-8-14(20)17(16)26-18(22)21-15(23)9-10-27(24,25)11-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/b21-18-
InChIKeyXQTWFDTXGNXOTC-UZYVYHOESA-N
XLogP3.98
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide (CID 42523835) is 3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide is Cn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of 3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is XQTWFDTXGNXOTC-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16Cl2N2O3S2/c1-22-16-13(19)7-8-14(20)17(16)26-18(22)21-15(23)9-10-27(24,25)11-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/b21-18-.
What are the key properties of 3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide?
3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 443.38 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 42523835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).