N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide

C21H20F3N3O4S3 — CID 174597077

IUPACN-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(S)c2cc(OC(F)(F)F)cc3cc(C4=NCC(CCO)S4)[nH]c23)c1
InChIInChI=1S/C21H20F3N3O4S3/c1-12-3-2-4-16(7-12)34(29,30)27(32)18-10-14(31-21(22,23)24)8-13-9-17(26-19(13)18)20-25-11-15(33-20)5-6-28/h2-4,7-10,15,26,28,32H,5-6,11H2,1H3
InChIKeyDAEWKTAGHKVMCT-UHFFFAOYSA-N
MW531.60 g/mol
LogP4.66
Rot. Bonds7

About N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide

N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide (PubChem CID 174597077) has the molecular formula C21H20F3N3O4S3 and a molecular weight of 531.60 g/mol. Its IUPAC name is N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide
PubChem CID174597077
Molecular FormulaC21H20F3N3O4S3
Molecular Weight531.60 g/mol
Exact Mass531.06
IUPAC NameN-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(S)c2cc(OC(F)(F)F)cc3cc(C4=NCC(CCO)S4)[nH]c23)c1
InChIInChI=1S/C21H20F3N3O4S3/c1-12-3-2-4-16(7-12)34(29,30)27(32)18-10-14(31-21(22,23)24)8-13-9-17(26-19(13)18)20-25-11-15(33-20)5-6-28/h2-4,7-10,15,26,28,32H,5-6,11H2,1H3
InChIKeyDAEWKTAGHKVMCT-UHFFFAOYSA-N
XLogP4.66
TPSA94.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide?
The IUPAC name of N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide (CID 174597077) is N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide.
What is the SMILES notation for N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide?
The canonical SMILES for N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide is Cc1cccc(S(=O)(=O)N(S)c2cc(OC(F)(F)F)cc3cc(C4=NCC(CCO)S4)[nH]c23)c1.
What is the InChIKey of N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide?
The InChIKey is DAEWKTAGHKVMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S3/c1-12-3-2-4-16(7-12)34(29,30)27(32)18-10-14(31-21(22,23)24)8-13-9-17(26-19(13)18)20-25-11-15(33-20)5-6-28/h2-4,7-10,15,26,28,32H,5-6,11H2,1H3.
What are the key properties of N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide?
N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide has a molecular weight of 531.60 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]-3-methyl-N-sulfanylbenzenesulfonamide is sourced from PubChem (CID 174597077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).