2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole

C16H14ClNO2S3 — CID 3360912

IUPAC2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole
SMILESO=S(=O)(CCSc1nc2ccccc2s1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO2S3/c17-13-7-5-12(6-8-13)11-23(19,20)10-9-21-16-18-14-3-1-2-4-15(14)22-16/h1-8H,9-11H2
InChIKeyIMVBKCRBVXOTHA-UHFFFAOYSA-N
MW383.95 g/mol
LogP4.66
Rot. Bonds6

About 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole

2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole (PubChem CID 3360912) has the molecular formula C16H14ClNO2S3 and a molecular weight of 383.95 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole
PubChem CID3360912
Molecular FormulaC16H14ClNO2S3
Molecular Weight383.95 g/mol
Exact Mass382.99
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole
SMILESO=S(=O)(CCSc1nc2ccccc2s1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO2S3/c17-13-7-5-12(6-8-13)11-23(19,20)10-9-21-16-18-14-3-1-2-4-15(14)22-16/h1-8H,9-11H2
InChIKeyIMVBKCRBVXOTHA-UHFFFAOYSA-N
XLogP4.66
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 9081806
N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)methylsulfonyl]acetamide
CID 17225028
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
CID 28589257
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide
CID 3444074
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
3-(1,3-benzothiazol-2-ylsulfanyl)-N'-(3-chlorophenyl)propanehydrazide
CID 39995846
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole (CID 3360912) is 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole is O=S(=O)(CCSc1nc2ccccc2s1)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole?
The InChIKey is IMVBKCRBVXOTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S3/c17-13-7-5-12(6-8-13)11-23(19,20)10-9-21-16-18-14-3-1-2-4-15(14)22-16/h1-8H,9-11H2.
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole?
2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole has a molecular weight of 383.95 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 3360912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).