N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide

C14H13ClN2O3S2 — CID 2049819

IUPACN-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide
SMILESC=CCn1c(Cl)c(C=O)sc1=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H13ClN2O3S2/c1-3-8-17-13(15)12(9-18)21-14(17)16-22(19,20)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3
InChIKeySQIJYGOATWEUDP-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.80
Rot. Bonds5

About N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide

N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide (PubChem CID 2049819) has the molecular formula C14H13ClN2O3S2 and a molecular weight of 356.86 g/mol. Its IUPAC name is N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide
PubChem CID2049819
Molecular FormulaC14H13ClN2O3S2
Molecular Weight356.86 g/mol
Exact Mass356.01
IUPAC NameN-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide
SMILESC=CCn1c(Cl)c(C=O)sc1=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H13ClN2O3S2/c1-3-8-17-13(15)12(9-18)21-14(17)16-22(19,20)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3
InChIKeySQIJYGOATWEUDP-UHFFFAOYSA-N
XLogP2.80
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 44791596
(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937209
4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40891763
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937279
(NZ)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937280
4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40892067
(NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937745
4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40892068
(NZ)-4-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937704
N-[5-(4-fluorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide
CID 72581892
N-(4,5-diphenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)benzenesulfonamide
CID 72581893
ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate
CID 2467515

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide (CID 2049819) is N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide is C=CCn1c(Cl)c(C=O)sc1=NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is SQIJYGOATWEUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S2/c1-3-8-17-13(15)12(9-18)21-14(17)16-22(19,20)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3.
What are the key properties of N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide?
N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 356.86 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2049819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).