N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide

C15H13BrN2O2S3 — CID 5139435

IUPACN-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1cccs1
InChIInChI=1S/C15H13BrN2O2S3/c1-2-18-13(11-5-7-12(16)8-6-11)10-22-15(18)17-23(19,20)14-4-3-9-21-14/h3-10H,2H2,1H3
InChIKeyMEDFIDHZENMGDS-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.35
Rot. Bonds4

About N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide

N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide (PubChem CID 5139435) has the molecular formula C15H13BrN2O2S3 and a molecular weight of 429.39 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide
PubChem CID5139435
Molecular FormulaC15H13BrN2O2S3
Molecular Weight429.39 g/mol
Exact Mass427.93
IUPAC NameN-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1cccs1
InChIInChI=1S/C15H13BrN2O2S3/c1-2-18-13(11-5-7-12(16)8-6-11)10-22-15(18)17-23(19,20)14-4-3-9-21-14/h3-10H,2H2,1H3
InChIKeyMEDFIDHZENMGDS-UHFFFAOYSA-N
XLogP4.35
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-bromophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
CID 90675461
N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
CID 3438566
N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
CID 3629431
1-({[4-(4-Bromophenyl)-3-ethyl(1,3-thiazolin-2-ylidene)]azamethyl}sulfonyl)-4-fluorobenzene
CID 5826352
1-({[4-(4-Bromophenyl)-3-prop-2-enyl(1,3-thiazolin-2-ylidene)]azamethyl}sulfon yl)-4-fluorobenzene
CID 5879802
N-[(4-bromo-2-fluorophenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 7685512
N-(4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2(3H)-ylidene)benzenesulfonamide
CID 1033384
N-[4-(4-bromophenyl)-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]benzenesulfonamide
CID 1193138
N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide
CID 3410073
4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide
CID 3568258
4-bromo-N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]benzenesulfonamide
CID 3574904
N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
CID 3895858

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide (CID 5139435) is N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide is CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is MEDFIDHZENMGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S3/c1-2-18-13(11-5-7-12(16)8-6-11)10-22-15(18)17-23(19,20)14-4-3-9-21-14/h3-10H,2H2,1H3.
What are the key properties of N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide?
N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 429.39 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 5139435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).