N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide

C19H13F3N2O3S3 — CID 45267101

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H13F3N2O3S3/c1-11-10-28-18(16(11)17-23-14-4-2-3-5-15(14)29-17)24-30(25,26)13-8-6-12(7-9-13)27-19(20,21)22/h2-10,24H,1H3
InChIKeyWTNLMFLTAIVXML-UHFFFAOYSA-N
MW470.52 g/mol
LogP6.03
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 45267101) has the molecular formula C19H13F3N2O3S3 and a molecular weight of 470.52 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID45267101
Molecular FormulaC19H13F3N2O3S3
Molecular Weight470.52 g/mol
Exact Mass470.00
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H13F3N2O3S3/c1-11-10-28-18(16(11)17-23-14-4-2-3-5-15(14)29-17)24-30(25,26)13-8-6-12(7-9-13)27-19(20,21)22/h2-10,24H,1H3
InChIKeyWTNLMFLTAIVXML-UHFFFAOYSA-N
XLogP6.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 45267101) is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1csc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1-c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WTNLMFLTAIVXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3S3/c1-11-10-28-18(16(11)17-23-14-4-2-3-5-15(14)29-17)24-30(25,26)13-8-6-12(7-9-13)27-19(20,21)22/h2-10,24H,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 470.52 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 45267101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).